1-[3-[[[2-[(1-butylpyrazol-4-yl)amino]thieno[3,2-d]pyrimidin-4-yl]amino]methyl]azetidin-1-yl]prop-2-en-1-one;1-[3-[[[2-[(1-ethylpyrazol-4-yl)amino]thieno[3,2-d]pyrimidin-4-yl]amino]methyl]azetidin-1-yl]prop-2-en-1-one;1-[(3R)-3-[methyl-[2-[(1-methylpyrazol-4-yl)amino]thieno[3,2-d]pyrimidin-4-yl]amino]piperidin-1-yl]prop-2-en-1-one;1-[4-[methyl-[2-[(1-methylpyrazol-4-yl)amino]thieno[3,2-d]pyrimidin-4-yl]amino]piperidin-1-yl]prop-2-en-1-one;1-[(3R)-3-[methyl-[2-[(1-methylpyrazol-4-yl)amino]thieno[3,2-d]pyrimidin-4-yl]amino]pyrrolidin-1-yl]prop-2-en-1-one;1-[3-[[[2-[(1-propan-2-ylpyrazol-4-yl)amino]thieno[3,2-d]pyrimidin-4-yl]amino]methyl]azetidin-1-yl]prop-2-en-1-one

C113H136N42O6S6 — CID 160699624

About 1-[3-[[[2-[(1-butylpyrazol-4-yl)amino]thieno[3,2-d]pyrimidin-4-yl]amino]methyl]azetidin-1-yl]prop-2-en-1-one;1-[3-[[[2-[(1-ethylpyrazol-4-yl)amino]thieno[3,2-d]pyrimidin-4-yl]amino]methyl]azetidin-1-yl]prop-2-en-1-one;1-[(3R)-3-[methyl-[2-[(1-methylpyrazol-4-yl)amino]thieno[3,2-d]pyrimidin-4-yl]amino]piperidin-1-yl]prop-2-en-1-one;1-[4-[methyl-[2-[(1-methylpyrazol-4-yl)amino]thieno[3,2-d]pyrimidin-4-yl]amino]piperidin-1-yl]prop-2-en-1-one;1-[(3R)-3-[methyl-[2-[(1-methylpyrazol-4-yl)amino]thieno[3,2-d]pyrimidin-4-yl]amino]pyrrolidin-1-yl]prop-2-en-1-one;1-[3-[[[2-[(1-propan-2-ylpyrazol-4-yl)amino]thieno[3,2-d]pyrimidin-4-yl]amino]methyl]azetidin-1-yl]prop-2-en-1-one

1-[3-[[[2-[(1-butylpyrazol-4-yl)amino]thieno[3,2-d]pyrimidin-4-yl]amino]methyl]azetidin-1-yl]prop-2-en-1-one;1-[3-[[[2-[(1-ethylpyrazol-4-yl)amino]thieno[3,2-d]pyrimidin-4-yl]amino]methyl]azetidin-1-yl]prop-2-en-1-one;1-[(3R)-3-[methyl-[2-[(1-methylpyrazol-4-yl)amino]thieno[3,2-d]pyrimidin-4-yl]amino]piperidin-1-yl]prop-2-en-1-one;1-[4-[methyl-[2-[(1-methylpyrazol-4-yl)amino]thieno[3,2-d]pyrimidin-4-yl]amino]piperidin-1-yl]prop-2-en-1-one;1-[(3R)-3-[methyl-[2-[(1-methylpyrazol-4-yl)amino]thieno[3,2-d]pyrimidin-4-yl]amino]pyrrolidin-1-yl]prop-2-en-1-one;1-[3-[[[2-[(1-propan-2-ylpyrazol-4-yl)amino]thieno[3,2-d]pyrimidin-4-yl]amino]methyl]azetidin-1-yl]prop-2-en-1-one (PubChem CID 160699624) has the molecular formula C113H136N42O6S6 and a molecular weight of 2371.02 g/mol. Its IUPAC name is 1-[3-[[[2-[(1-butylpyrazol-4-yl)amino]thieno[3,2-d]pyrimidin-4-yl]amino]methyl]azetidin-1-yl]prop-2-en-1-one;1-[3-[[[2-[(1-ethylpyrazol-4-yl)amino]thieno[3,2-d]pyrimidin-4-yl]amino]methyl]azetidin-1-yl]prop-2-en-1-one;1-[(3R)-3-[methyl-[2-[(1-methylpyrazol-4-yl)amino]thieno[3,2-d]pyrimidin-4-yl]amino]piperidin-1-yl]prop-2-en-1-one;1-[4-[methyl-[2-[(1-methylpyrazol-4-yl)amino]thieno[3,2-d]pyrimidin-4-yl]amino]piperidin-1-yl]prop-2-en-1-one;1-[(3R)-3-[methyl-[2-[(1-methylpyrazol-4-yl)amino]thieno[3,2-d]pyrimidin-4-yl]amino]pyrrolidin-1-yl]prop-2-en-1-one;1-[3-[[[2-[(1-propan-2-ylpyrazol-4-yl)amino]thieno[3,2-d]pyrimidin-4-yl]amino]methyl]azetidin-1-yl]prop-2-en-1-one.

Molecular Properties

• Compound Name: 1-[3-[[[2-[(1-butylpyrazol-4-yl)amino]thieno[3,2-d]pyrimidin-4-yl]amino]methyl]azetidin-1-yl]prop-2-en-1-one;1-[3-[[[2-[(1-ethylpyrazol-4-yl)amino]thieno[3,2-d]pyrimidin-4-yl]amino]methyl]azetidin-1-yl]prop-2-en-1-one;1-[(3R)-3-[methyl-[2-[(1-methylpyrazol-4-yl)amino]thieno[3,2-d]pyrimidin-4-yl]amino]piperidin-1-yl]prop-2-en-1-one;1-[4-[methyl-[2-[(1-methylpyrazol-4-yl)amino]thieno[3,2-d]pyrimidin-4-yl]amino]piperidin-1-yl]prop-2-en-1-one;1-[(3R)-3-[methyl-[2-[(1-methylpyrazol-4-yl)amino]thieno[3,2-d]pyrimidin-4-yl]amino]pyrrolidin-1-yl]prop-2-en-1-one;1-[3-[[[2-[(1-propan-2-ylpyrazol-4-yl)amino]thieno[3,2-d]pyrimidin-4-yl]amino]methyl]azetidin-1-yl]prop-2-en-1-one
• PubChem CID: 160699624
• Molecular Formula: C113H136N42O6S6
• Molecular Weight: 2371.02 g/mol
• Exact Mass: 2369.00
• IUPAC Name: 1-[3-[[[2-[(1-butylpyrazol-4-yl)amino]thieno[3,2-d]pyrimidin-4-yl]amino]methyl]azetidin-1-yl]prop-2-en-1-one;1-[3-[[[2-[(1-ethylpyrazol-4-yl)amino]thieno[3,2-d]pyrimidin-4-yl]amino]methyl]azetidin-1-yl]prop-2-en-1-one;1-[(3R)-3-[methyl-[2-[(1-methylpyrazol-4-yl)amino]thieno[3,2-d]pyrimidin-4-yl]amino]piperidin-1-yl]prop-2-en-1-one;1-[4-[methyl-[2-[(1-methylpyrazol-4-yl)amino]thieno[3,2-d]pyrimidin-4-yl]amino]piperidin-1-yl]prop-2-en-1-one;1-[(3R)-3-[methyl-[2-[(1-methylpyrazol-4-yl)amino]thieno[3,2-d]pyrimidin-4-yl]amino]pyrrolidin-1-yl]prop-2-en-1-one;1-[3-[[[2-[(1-propan-2-ylpyrazol-4-yl)amino]thieno[3,2-d]pyrimidin-4-yl]amino]methyl]azetidin-1-yl]prop-2-en-1-one
• SMILES: C=CC(=O)N1CC(CNc2nc(Nc3cnn(C(C)C)c3)nc3ccsc23)C1.C=CC(=O)N1CC(CNc2nc(Nc3cnn(CC)c3)nc3ccsc23)C1.C=CC(=O)N1CC(CNc2nc(Nc3cnn(CCCC)c3)nc3ccsc23)C1.C=CC(=O)N1CCC(N(C)c2nc(Nc3cnn(C)c3)nc3ccsc23)CC1.C=CC(=O)N1CCC[C@@H](N(C)c2nc(Nc3cnn(C)c3)nc3ccsc23)C1.C=CC(=O)N1CC[C@@H](N(C)c2nc(Nc3cnn(C)c3)nc3ccsc23)C1
• InChI: InChI=1S/C20H25N7OS.3C19H23N7OS.2C18H21N7OS/c1-3-5-7-27-13-15(10-22-27)23-20-24-16-6-8-29-18(16)19(25-20)21-9-14-11-26(12-14)17(28)4-2;1-4-16(27)26-8-5-14(6-9-26)25(3)18-17-15(7-10-28-17)22-19(23-18)21-13-11-20-24(2)12-13;1-4-16(27)25-9-13(10-25)7-20-18-17-15(5-6-28-17)23-19(24-18)22-14-8-21-26(11-14)12(2)3;1-4-16(27)26-8-5-6-14(12-26)25(3)18-17-15(7-9-28-17)22-19(23-18)21-13-10-20-24(2)11-13;1-4-15(26)25-7-5-13(11-25)24(3)17-16-14(6-8-27-16)21-18(22-17)20-12-9-19-23(2)10-12;1-3-15(26)24-9-12(10-24)7-19-17-16-14(5-6-27-16)22-18(23-17)21-13-8-20-25(4-2)11-13/h4,6,8,10,13-14H,2-3,5,7,9,11-12H2,1H3,(H2,21,23,24,25);4,7,10-12,14H,1,5-6,8-9H2,2-3H3,(H,21,22,23);4-6,8,11-13H,1,7,9-10H2,2-3H3,(H2,20,22,23,24);4,7,9-11,14H,1,5-6,8,12H2,2-3H3,(H,21,22,23);4,6,8-10,13H,1,5,7,11H2,2-3H3,(H,20,21,22);3,5-6,8,11-12H,1,4,7,9-10H2,2H3,(H2,19,21,22,23)/t;;;14-;13-;/m...11./s1
• InChIKey: RQLIFBVCGRTSDN-YCAJVUNMSA-N
• XLogP: 17.42
• TPSA: 501.45 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 48
• Rotatable Bonds: 38
• Heavy Atoms: 167
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2371.02
LogP ≤ 5	17.42
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	48

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[3-[[[2-[(1-butylpyrazol-4-yl)amino]thieno[3,2-d]pyrimidin-4-yl]amino]methyl]azetidin-1-yl]prop-2-en-1-one;1-[3-[[[2-[(1-ethylpyrazol-4-yl)amino]thieno[3,2-d]pyrimidin-4-yl]amino]methyl]azetidin-1-yl]prop-2-en-1-one;1-[(3R)-3-[methyl-[2-[(1-methylpyrazol-4-yl)amino]thieno[3,2-d]pyrimidin-4-yl]amino]piperidin-1-yl]prop-2-en-1-one;1-[4-[methyl-[2-[(1-methylpyrazol-4-yl)amino]thieno[3,2-d]pyrimidin-4-yl]amino]piperidin-1-yl]prop-2-en-1-one;1-[(3R)-3-[methyl-[2-[(1-methylpyrazol-4-yl)amino]thieno[3,2-d]pyrimidin-4-yl]amino]pyrrolidin-1-yl]prop-2-en-1-one;1-[3-[[[2-[(1-propan-2-ylpyrazol-4-yl)amino]thieno[3,2-d]pyrimidin-4-yl]amino]methyl]azetidin-1-yl]prop-2-en-1-one?

The IUPAC name of 1-[3-[[[2-[(1-butylpyrazol-4-yl)amino]thieno[3,2-d]pyrimidin-4-yl]amino]methyl]azetidin-1-yl]prop-2-en-1-one;1-[3-[[[2-[(1-ethylpyrazol-4-yl)amino]thieno[3,2-d]pyrimidin-4-yl]amino]methyl]azetidin-1-yl]prop-2-en-1-one;1-[(3R)-3-[methyl-[2-[(1-methylpyrazol-4-yl)amino]thieno[3,2-d]pyrimidin-4-yl]amino]piperidin-1-yl]prop-2-en-1-one;1-[4-[methyl-[2-[(1-methylpyrazol-4-yl)amino]thieno[3,2-d]pyrimidin-4-yl]amino]piperidin-1-yl]prop-2-en-1-one;1-[(3R)-3-[methyl-[2-[(1-methylpyrazol-4-yl)amino]thieno[3,2-d]pyrimidin-4-yl]amino]pyrrolidin-1-yl]prop-2-en-1-one;1-[3-[[[2-[(1-propan-2-ylpyrazol-4-yl)amino]thieno[3,2-d]pyrimidin-4-yl]amino]methyl]azetidin-1-yl]prop-2-en-1-one (CID 160699624) is 1-[3-[[[2-[(1-butylpyrazol-4-yl)amino]thieno[3,2-d]pyrimidin-4-yl]amino]methyl]azetidin-1-yl]prop-2-en-1-one;1-[3-[[[2-[(1-ethylpyrazol-4-yl)amino]thieno[3,2-d]pyrimidin-4-yl]amino]methyl]azetidin-1-yl]prop-2-en-1-one;1-[(3R)-3-[methyl-[2-[(1-methylpyrazol-4-yl)amino]thieno[3,2-d]pyrimidin-4-yl]amino]piperidin-1-yl]prop-2-en-1-one;1-[4-[methyl-[2-[(1-methylpyrazol-4-yl)amino]thieno[3,2-d]pyrimidin-4-yl]amino]piperidin-1-yl]prop-2-en-1-one;1-[(3R)-3-[methyl-[2-[(1-methylpyrazol-4-yl)amino]thieno[3,2-d]pyrimidin-4-yl]amino]pyrrolidin-1-yl]prop-2-en-1-one;1-[3-[[[2-[(1-propan-2-ylpyrazol-4-yl)amino]thieno[3,2-d]pyrimidin-4-yl]amino]methyl]azetidin-1-yl]prop-2-en-1-one.

What is the SMILES notation for 1-[3-[[[2-[(1-butylpyrazol-4-yl)amino]thieno[3,2-d]pyrimidin-4-yl]amino]methyl]azetidin-1-yl]prop-2-en-1-one;1-[3-[[[2-[(1-ethylpyrazol-4-yl)amino]thieno[3,2-d]pyrimidin-4-yl]amino]methyl]azetidin-1-yl]prop-2-en-1-one;1-[(3R)-3-[methyl-[2-[(1-methylpyrazol-4-yl)amino]thieno[3,2-d]pyrimidin-4-yl]amino]piperidin-1-yl]prop-2-en-1-one;1-[4-[methyl-[2-[(1-methylpyrazol-4-yl)amino]thieno[3,2-d]pyrimidin-4-yl]amino]piperidin-1-yl]prop-2-en-1-one;1-[(3R)-3-[methyl-[2-[(1-methylpyrazol-4-yl)amino]thieno[3,2-d]pyrimidin-4-yl]amino]pyrrolidin-1-yl]prop-2-en-1-one;1-[3-[[[2-[(1-propan-2-ylpyrazol-4-yl)amino]thieno[3,2-d]pyrimidin-4-yl]amino]methyl]azetidin-1-yl]prop-2-en-1-one?

The canonical SMILES for 1-[3-[[[2-[(1-butylpyrazol-4-yl)amino]thieno[3,2-d]pyrimidin-4-yl]amino]methyl]azetidin-1-yl]prop-2-en-1-one;1-[3-[[[2-[(1-ethylpyrazol-4-yl)amino]thieno[3,2-d]pyrimidin-4-yl]amino]methyl]azetidin-1-yl]prop-2-en-1-one;1-[(3R)-3-[methyl-[2-[(1-methylpyrazol-4-yl)amino]thieno[3,2-d]pyrimidin-4-yl]amino]piperidin-1-yl]prop-2-en-1-one;1-[4-[methyl-[2-[(1-methylpyrazol-4-yl)amino]thieno[3,2-d]pyrimidin-4-yl]amino]piperidin-1-yl]prop-2-en-1-one;1-[(3R)-3-[methyl-[2-[(1-methylpyrazol-4-yl)amino]thieno[3,2-d]pyrimidin-4-yl]amino]pyrrolidin-1-yl]prop-2-en-1-one;1-[3-[[[2-[(1-propan-2-ylpyrazol-4-yl)amino]thieno[3,2-d]pyrimidin-4-yl]amino]methyl]azetidin-1-yl]prop-2-en-1-one is C=CC(=O)N1CC(CNc2nc(Nc3cnn(C(C)C)c3)nc3ccsc23)C1.C=CC(=O)N1CC(CNc2nc(Nc3cnn(CC)c3)nc3ccsc23)C1.C=CC(=O)N1CC(CNc2nc(Nc3cnn(CCCC)c3)nc3ccsc23)C1.C=CC(=O)N1CCC(N(C)c2nc(Nc3cnn(C)c3)nc3ccsc23)CC1.C=CC(=O)N1CCC[C@@H](N(C)c2nc(Nc3cnn(C)c3)nc3ccsc23)C1.C=CC(=O)N1CC[C@@H](N(C)c2nc(Nc3cnn(C)c3)nc3ccsc23)C1.

What is the InChIKey of 1-[3-[[[2-[(1-butylpyrazol-4-yl)amino]thieno[3,2-d]pyrimidin-4-yl]amino]methyl]azetidin-1-yl]prop-2-en-1-one;1-[3-[[[2-[(1-ethylpyrazol-4-yl)amino]thieno[3,2-d]pyrimidin-4-yl]amino]methyl]azetidin-1-yl]prop-2-en-1-one;1-[(3R)-3-[methyl-[2-[(1-methylpyrazol-4-yl)amino]thieno[3,2-d]pyrimidin-4-yl]amino]piperidin-1-yl]prop-2-en-1-one;1-[4-[methyl-[2-[(1-methylpyrazol-4-yl)amino]thieno[3,2-d]pyrimidin-4-yl]amino]piperidin-1-yl]prop-2-en-1-one;1-[(3R)-3-[methyl-[2-[(1-methylpyrazol-4-yl)amino]thieno[3,2-d]pyrimidin-4-yl]amino]pyrrolidin-1-yl]prop-2-en-1-one;1-[3-[[[2-[(1-propan-2-ylpyrazol-4-yl)amino]thieno[3,2-d]pyrimidin-4-yl]amino]methyl]azetidin-1-yl]prop-2-en-1-one?

The InChIKey is RQLIFBVCGRTSDN-YCAJVUNMSA-N. The full InChI is InChI=1S/C20H25N7OS.3C19H23N7OS.2C18H21N7OS/c1-3-5-7-27-13-15(10-22-27)23-20-24-16-6-8-29-18(16)19(25-20)21-9-14-11-26(12-14)17(28)4-2;1-4-16(27)26-8-5-14(6-9-26)25(3)18-17-15(7-10-28-17)22-19(23-18)21-13-11-20-24(2)12-13;1-4-16(27)25-9-13(10-25)7-20-18-17-15(5-6-28-17)23-19(24-18)22-14-8-21-26(11-14)12(2)3;1-4-16(27)26-8-5-6-14(12-26)25(3)18-17-15(7-9-28-17)22-19(23-18)21-13-10-20-24(2)11-13;1-4-15(26)25-7-5-13(11-25)24(3)17-16-14(6-8-27-16)21-18(22-17)20-12-9-19-23(2)10-12;1-3-15(26)24-9-12(10-24)7-19-17-16-14(5-6-27-16)22-18(23-17)21-13-8-20-25(4-2)11-13/h4,6,8,10,13-14H,2-3,5,7,9,11-12H2,1H3,(H2,21,23,24,25);4,7,10-12,14H,1,5-6,8-9H2,2-3H3,(H,21,22,23);4-6,8,11-13H,1,7,9-10H2,2-3H3,(H2,20,22,23,24);4,7,9-11,14H,1,5-6,8,12H2,2-3H3,(H,21,22,23);4,6,8-10,13H,1,5,7,11H2,2-3H3,(H,20,21,22);3,5-6,8,11-12H,1,4,7,9-10H2,2H3,(H2,19,21,22,23)/t;;;14-;13-;/m...11./s1.

What are the key properties of 1-[3-[[[2-[(1-butylpyrazol-4-yl)amino]thieno[3,2-d]pyrimidin-4-yl]amino]methyl]azetidin-1-yl]prop-2-en-1-one;1-[3-[[[2-[(1-ethylpyrazol-4-yl)amino]thieno[3,2-d]pyrimidin-4-yl]amino]methyl]azetidin-1-yl]prop-2-en-1-one;1-[(3R)-3-[methyl-[2-[(1-methylpyrazol-4-yl)amino]thieno[3,2-d]pyrimidin-4-yl]amino]piperidin-1-yl]prop-2-en-1-one;1-[4-[methyl-[2-[(1-methylpyrazol-4-yl)amino]thieno[3,2-d]pyrimidin-4-yl]amino]piperidin-1-yl]prop-2-en-1-one;1-[(3R)-3-[methyl-[2-[(1-methylpyrazol-4-yl)amino]thieno[3,2-d]pyrimidin-4-yl]amino]pyrrolidin-1-yl]prop-2-en-1-one;1-[3-[[[2-[(1-propan-2-ylpyrazol-4-yl)amino]thieno[3,2-d]pyrimidin-4-yl]amino]methyl]azetidin-1-yl]prop-2-en-1-one?

1-[3-[[[2-[(1-butylpyrazol-4-yl)amino]thieno[3,2-d]pyrimidin-4-yl]amino]methyl]azetidin-1-yl]prop-2-en-1-one;1-[3-[[[2-[(1-ethylpyrazol-4-yl)amino]thieno[3,2-d]pyrimidin-4-yl]amino]methyl]azetidin-1-yl]prop-2-en-1-one;1-[(3R)-3-[methyl-[2-[(1-methylpyrazol-4-yl)amino]thieno[3,2-d]pyrimidin-4-yl]amino]piperidin-1-yl]prop-2-en-1-one;1-[4-[methyl-[2-[(1-methylpyrazol-4-yl)amino]thieno[3,2-d]pyrimidin-4-yl]amino]piperidin-1-yl]prop-2-en-1-one;1-[(3R)-3-[methyl-[2-[(1-methylpyrazol-4-yl)amino]thieno[3,2-d]pyrimidin-4-yl]amino]pyrrolidin-1-yl]prop-2-en-1-one;1-[3-[[[2-[(1-propan-2-ylpyrazol-4-yl)amino]thieno[3,2-d]pyrimidin-4-yl]amino]methyl]azetidin-1-yl]prop-2-en-1-one has a molecular weight of 2371.02 g/mol, XLogP of 17.42, 38 rotatable bonds, 9 hydrogen bond donors, and 48 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3-[[[2-[(1-butylpyrazol-4-yl)amino]thieno[3,2-d]pyrimidin-4-yl]amino]methyl]azetidin-1-yl]prop-2-en-1-one;1-[3-[[[2-[(1-ethylpyrazol-4-yl)amino]thieno[3,2-d]pyrimidin-4-yl]amino]methyl]azetidin-1-yl]prop-2-en-1-one;1-[(3R)-3-[methyl-[2-[(1-methylpyrazol-4-yl)amino]thieno[3,2-d]pyrimidin-4-yl]amino]piperidin-1-yl]prop-2-en-1-one;1-[4-[methyl-[2-[(1-methylpyrazol-4-yl)amino]thieno[3,2-d]pyrimidin-4-yl]amino]piperidin-1-yl]prop-2-en-1-one;1-[(3R)-3-[methyl-[2-[(1-methylpyrazol-4-yl)amino]thieno[3,2-d]pyrimidin-4-yl]amino]pyrrolidin-1-yl]prop-2-en-1-one;1-[3-[[[2-[(1-propan-2-ylpyrazol-4-yl)amino]thieno[3,2-d]pyrimidin-4-yl]amino]methyl]azetidin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 160699624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).