1-[(3R,4R)-3-[[5-(cyclobutanecarbonyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-4-methylpiperidin-1-yl]prop-2-en-1-one;1-[(3R)-3-[[3-(cyclopropanecarbonyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]pyrrolidin-1-yl]prop-2-en-1-one;1-[(3R)-3-[[5-(cyclopropylmethyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]prop-2-en-1-one;1-[(3R)-3-[[3-(1-methylcyclopropanecarbonyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]piperidin-1-yl]prop-2-en-1-one;3-methyl-1-[4-[[(3R,4R)-4-methyl-1-prop-2-enoylpiperidin-3-yl]amino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]butan-1-one

C96H119N23O9 — CID 160819930

About 1-[(3R,4R)-3-[[5-(cyclobutanecarbonyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-4-methylpiperidin-1-yl]prop-2-en-1-one;1-[(3R)-3-[[3-(cyclopropanecarbonyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]pyrrolidin-1-yl]prop-2-en-1-one;1-[(3R)-3-[[5-(cyclopropylmethyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]prop-2-en-1-one;1-[(3R)-3-[[3-(1-methylcyclopropanecarbonyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]piperidin-1-yl]prop-2-en-1-one;3-methyl-1-[4-[[(3R,4R)-4-methyl-1-prop-2-enoylpiperidin-3-yl]amino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]butan-1-one

1-[(3R,4R)-3-[[5-(cyclobutanecarbonyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-4-methylpiperidin-1-yl]prop-2-en-1-one;1-[(3R)-3-[[3-(cyclopropanecarbonyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]pyrrolidin-1-yl]prop-2-en-1-one;1-[(3R)-3-[[5-(cyclopropylmethyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]prop-2-en-1-one;1-[(3R)-3-[[3-(1-methylcyclopropanecarbonyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]piperidin-1-yl]prop-2-en-1-one;3-methyl-1-[4-[[(3R,4R)-4-methyl-1-prop-2-enoylpiperidin-3-yl]amino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]butan-1-one (PubChem CID 160819930) has the molecular formula C96H119N23O9 and a molecular weight of 1739.16 g/mol. Its IUPAC name is 1-[(3R,4R)-3-[[5-(cyclobutanecarbonyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-4-methylpiperidin-1-yl]prop-2-en-1-one;1-[(3R)-3-[[3-(cyclopropanecarbonyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]pyrrolidin-1-yl]prop-2-en-1-one;1-[(3R)-3-[[5-(cyclopropylmethyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]prop-2-en-1-one;1-[(3R)-3-[[3-(1-methylcyclopropanecarbonyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]piperidin-1-yl]prop-2-en-1-one;3-methyl-1-[4-[[(3R,4R)-4-methyl-1-prop-2-enoylpiperidin-3-yl]amino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]butan-1-one.

Molecular Properties

• Compound Name: 1-[(3R,4R)-3-[[5-(cyclobutanecarbonyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-4-methylpiperidin-1-yl]prop-2-en-1-one;1-[(3R)-3-[[3-(cyclopropanecarbonyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]pyrrolidin-1-yl]prop-2-en-1-one;1-[(3R)-3-[[5-(cyclopropylmethyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]prop-2-en-1-one;1-[(3R)-3-[[3-(1-methylcyclopropanecarbonyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]piperidin-1-yl]prop-2-en-1-one;3-methyl-1-[4-[[(3R,4R)-4-methyl-1-prop-2-enoylpiperidin-3-yl]amino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]butan-1-one
• PubChem CID: 160819930
• Molecular Formula: C96H119N23O9
• Molecular Weight: 1739.16 g/mol
• Exact Mass: 1737.96
• IUPAC Name: 1-[(3R,4R)-3-[[5-(cyclobutanecarbonyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-4-methylpiperidin-1-yl]prop-2-en-1-one;1-[(3R)-3-[[3-(cyclopropanecarbonyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]pyrrolidin-1-yl]prop-2-en-1-one;1-[(3R)-3-[[5-(cyclopropylmethyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]prop-2-en-1-one;1-[(3R)-3-[[3-(1-methylcyclopropanecarbonyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]piperidin-1-yl]prop-2-en-1-one;3-methyl-1-[4-[[(3R,4R)-4-methyl-1-prop-2-enoylpiperidin-3-yl]amino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]butan-1-one
• SMILES: C=CC(=O)N1CCC[C@@H](Nc2ccnc3[nH]cc(C(=O)C4(C)CC4)c23)C1.C=CC(=O)N1CCC[C@@H](Nc2ncnc3[nH]cc(CC4CC4)c23)C1.C=CC(=O)N1CC[C@@H](C)[C@@H](Nc2ncnc3[nH]cc(C(=O)C4CCC4)c23)C1.C=CC(=O)N1CC[C@@H](C)[C@@H](Nc2ncnc3[nH]cc(C(=O)CC(C)C)c23)C1.C=CC(=O)N1CC[C@@H](Nc2ccnc3[nH]cc(C(=O)C4CC4)c23)C1
• InChI: InChI=1S/C20H25N5O2.C20H27N5O2.C20H24N4O2.C18H23N5O.C18H20N4O2/c1-3-16(26)25-8-7-12(2)15(10-25)24-20-17-14(18(27)13-5-4-6-13)9-21-19(17)22-11-23-20;1-5-17(27)25-7-6-13(4)15(10-25)24-20-18-14(16(26)8-12(2)3)9-21-19(18)22-11-23-20;1-3-16(25)24-10-4-5-13(12-24)23-15-6-9-21-19-17(15)14(11-22-19)18(26)20(2)7-8-20;1-2-15(24)23-7-3-4-14(10-23)22-18-16-13(8-12-5-6-12)9-19-17(16)20-11-21-18;1-2-15(23)22-8-6-12(10-22)21-14-5-7-19-18-16(14)13(9-20-18)17(24)11-3-4-11/h3,9,11-13,15H,1,4-8,10H2,2H3,(H2,21,22,23,24);5,9,11-13,15H,1,6-8,10H2,2-4H3,(H2,21,22,23,24);3,6,9,11,13H,1,4-5,7-8,10,12H2,2H3,(H2,21,22,23);2,9,11-12,14H,1,3-8,10H2,(H2,19,20,21,22);2,5,7,9,11-12H,1,3-4,6,8,10H2,(H2,19,20,21)/t12-,15+;13-,15+;13-;14-;12-/m11111/s1
• InChIKey: SFKFDUQRIDFYFI-CBDXCMQYSA-N
• XLogP: 13.79
• TPSA: 412.05 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 22
• Rotatable Bonds: 26
• Heavy Atoms: 128
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1739.16
LogP ≤ 5	13.79
H-Bond Donors ≤ 5	10
H-Bond Acceptors ≤ 10	22

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[(3R,4R)-3-[[5-(cyclobutanecarbonyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-4-methylpiperidin-1-yl]prop-2-en-1-one;1-[(3R)-3-[[3-(cyclopropanecarbonyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]pyrrolidin-1-yl]prop-2-en-1-one;1-[(3R)-3-[[5-(cyclopropylmethyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]prop-2-en-1-one;1-[(3R)-3-[[3-(1-methylcyclopropanecarbonyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]piperidin-1-yl]prop-2-en-1-one;3-methyl-1-[4-[[(3R,4R)-4-methyl-1-prop-2-enoylpiperidin-3-yl]amino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]butan-1-one?

The IUPAC name of 1-[(3R,4R)-3-[[5-(cyclobutanecarbonyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-4-methylpiperidin-1-yl]prop-2-en-1-one;1-[(3R)-3-[[3-(cyclopropanecarbonyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]pyrrolidin-1-yl]prop-2-en-1-one;1-[(3R)-3-[[5-(cyclopropylmethyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]prop-2-en-1-one;1-[(3R)-3-[[3-(1-methylcyclopropanecarbonyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]piperidin-1-yl]prop-2-en-1-one;3-methyl-1-[4-[[(3R,4R)-4-methyl-1-prop-2-enoylpiperidin-3-yl]amino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]butan-1-one (CID 160819930) is 1-[(3R,4R)-3-[[5-(cyclobutanecarbonyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-4-methylpiperidin-1-yl]prop-2-en-1-one;1-[(3R)-3-[[3-(cyclopropanecarbonyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]pyrrolidin-1-yl]prop-2-en-1-one;1-[(3R)-3-[[5-(cyclopropylmethyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]prop-2-en-1-one;1-[(3R)-3-[[3-(1-methylcyclopropanecarbonyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]piperidin-1-yl]prop-2-en-1-one;3-methyl-1-[4-[[(3R,4R)-4-methyl-1-prop-2-enoylpiperidin-3-yl]amino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]butan-1-one.

What is the SMILES notation for 1-[(3R,4R)-3-[[5-(cyclobutanecarbonyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-4-methylpiperidin-1-yl]prop-2-en-1-one;1-[(3R)-3-[[3-(cyclopropanecarbonyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]pyrrolidin-1-yl]prop-2-en-1-one;1-[(3R)-3-[[5-(cyclopropylmethyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]prop-2-en-1-one;1-[(3R)-3-[[3-(1-methylcyclopropanecarbonyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]piperidin-1-yl]prop-2-en-1-one;3-methyl-1-[4-[[(3R,4R)-4-methyl-1-prop-2-enoylpiperidin-3-yl]amino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]butan-1-one?

The canonical SMILES for 1-[(3R,4R)-3-[[5-(cyclobutanecarbonyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-4-methylpiperidin-1-yl]prop-2-en-1-one;1-[(3R)-3-[[3-(cyclopropanecarbonyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]pyrrolidin-1-yl]prop-2-en-1-one;1-[(3R)-3-[[5-(cyclopropylmethyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]prop-2-en-1-one;1-[(3R)-3-[[3-(1-methylcyclopropanecarbonyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]piperidin-1-yl]prop-2-en-1-one;3-methyl-1-[4-[[(3R,4R)-4-methyl-1-prop-2-enoylpiperidin-3-yl]amino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]butan-1-one is C=CC(=O)N1CCC[C@@H](Nc2ccnc3[nH]cc(C(=O)C4(C)CC4)c23)C1.C=CC(=O)N1CCC[C@@H](Nc2ncnc3[nH]cc(CC4CC4)c23)C1.C=CC(=O)N1CC[C@@H](C)[C@@H](Nc2ncnc3[nH]cc(C(=O)C4CCC4)c23)C1.C=CC(=O)N1CC[C@@H](C)[C@@H](Nc2ncnc3[nH]cc(C(=O)CC(C)C)c23)C1.C=CC(=O)N1CC[C@@H](Nc2ccnc3[nH]cc(C(=O)C4CC4)c23)C1.

What is the InChIKey of 1-[(3R,4R)-3-[[5-(cyclobutanecarbonyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-4-methylpiperidin-1-yl]prop-2-en-1-one;1-[(3R)-3-[[3-(cyclopropanecarbonyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]pyrrolidin-1-yl]prop-2-en-1-one;1-[(3R)-3-[[5-(cyclopropylmethyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]prop-2-en-1-one;1-[(3R)-3-[[3-(1-methylcyclopropanecarbonyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]piperidin-1-yl]prop-2-en-1-one;3-methyl-1-[4-[[(3R,4R)-4-methyl-1-prop-2-enoylpiperidin-3-yl]amino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]butan-1-one?

The InChIKey is SFKFDUQRIDFYFI-CBDXCMQYSA-N. The full InChI is InChI=1S/C20H25N5O2.C20H27N5O2.C20H24N4O2.C18H23N5O.C18H20N4O2/c1-3-16(26)25-8-7-12(2)15(10-25)24-20-17-14(18(27)13-5-4-6-13)9-21-19(17)22-11-23-20;1-5-17(27)25-7-6-13(4)15(10-25)24-20-18-14(16(26)8-12(2)3)9-21-19(18)22-11-23-20;1-3-16(25)24-10-4-5-13(12-24)23-15-6-9-21-19-17(15)14(11-22-19)18(26)20(2)7-8-20;1-2-15(24)23-7-3-4-14(10-23)22-18-16-13(8-12-5-6-12)9-19-17(16)20-11-21-18;1-2-15(23)22-8-6-12(10-22)21-14-5-7-19-18-16(14)13(9-20-18)17(24)11-3-4-11/h3,9,11-13,15H,1,4-8,10H2,2H3,(H2,21,22,23,24);5,9,11-13,15H,1,6-8,10H2,2-4H3,(H2,21,22,23,24);3,6,9,11,13H,1,4-5,7-8,10,12H2,2H3,(H2,21,22,23);2,9,11-12,14H,1,3-8,10H2,(H2,19,20,21,22);2,5,7,9,11-12H,1,3-4,6,8,10H2,(H2,19,20,21)/t12-,15+;13-,15+;13-;14-;12-/m11111/s1.

What are the key properties of 1-[(3R,4R)-3-[[5-(cyclobutanecarbonyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-4-methylpiperidin-1-yl]prop-2-en-1-one;1-[(3R)-3-[[3-(cyclopropanecarbonyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]pyrrolidin-1-yl]prop-2-en-1-one;1-[(3R)-3-[[5-(cyclopropylmethyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]prop-2-en-1-one;1-[(3R)-3-[[3-(1-methylcyclopropanecarbonyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]piperidin-1-yl]prop-2-en-1-one;3-methyl-1-[4-[[(3R,4R)-4-methyl-1-prop-2-enoylpiperidin-3-yl]amino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]butan-1-one?

1-[(3R,4R)-3-[[5-(cyclobutanecarbonyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-4-methylpiperidin-1-yl]prop-2-en-1-one;1-[(3R)-3-[[3-(cyclopropanecarbonyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]pyrrolidin-1-yl]prop-2-en-1-one;1-[(3R)-3-[[5-(cyclopropylmethyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]prop-2-en-1-one;1-[(3R)-3-[[3-(1-methylcyclopropanecarbonyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]piperidin-1-yl]prop-2-en-1-one;3-methyl-1-[4-[[(3R,4R)-4-methyl-1-prop-2-enoylpiperidin-3-yl]amino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]butan-1-one has a molecular weight of 1739.16 g/mol, XLogP of 13.79, 26 rotatable bonds, 10 hydrogen bond donors, and 22 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(3R,4R)-3-[[5-(cyclobutanecarbonyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-4-methylpiperidin-1-yl]prop-2-en-1-one;1-[(3R)-3-[[3-(cyclopropanecarbonyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]pyrrolidin-1-yl]prop-2-en-1-one;1-[(3R)-3-[[5-(cyclopropylmethyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]prop-2-en-1-one;1-[(3R)-3-[[3-(1-methylcyclopropanecarbonyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]piperidin-1-yl]prop-2-en-1-one;3-methyl-1-[4-[[(3R,4R)-4-methyl-1-prop-2-enoylpiperidin-3-yl]amino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]butan-1-one is sourced from PubChem (CID 160819930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).