2-[5-(aminomethyl)thiophen-2-yl]-N-(5-cyclopropyl-1H-pyrazol-3-yl)-5-ethynylpyrimidin-4-amine;N-[2-[[5-[5-bromo-4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]thiophen-2-yl]sulfonylamino]ethyl]acetamide;tert-butyl N-[(3S)-1-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-5-ethynylpyrimidin-2-yl]pyrrolidin-3-yl]carbamate;tert-butyl N-[[5-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-5-ethynylpyrimidin-2-yl]thiophen-2-yl]methyl]carbamate;molecular hydrogen

C78H113BrN26O7S4 — CID 159072067

About 2-[5-(aminomethyl)thiophen-2-yl]-N-(5-cyclopropyl-1H-pyrazol-3-yl)-5-ethynylpyrimidin-4-amine;N-[2-[[5-[5-bromo-4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]thiophen-2-yl]sulfonylamino]ethyl]acetamide;tert-butyl N-[(3S)-1-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-5-ethynylpyrimidin-2-yl]pyrrolidin-3-yl]carbamate;tert-butyl N-[[5-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-5-ethynylpyrimidin-2-yl]thiophen-2-yl]methyl]carbamate;molecular hydrogen

2-[5-(aminomethyl)thiophen-2-yl]-N-(5-cyclopropyl-1H-pyrazol-3-yl)-5-ethynylpyrimidin-4-amine;N-[2-[[5-[5-bromo-4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]thiophen-2-yl]sulfonylamino]ethyl]acetamide;tert-butyl N-[(3S)-1-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-5-ethynylpyrimidin-2-yl]pyrrolidin-3-yl]carbamate;tert-butyl N-[[5-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-5-ethynylpyrimidin-2-yl]thiophen-2-yl]methyl]carbamate;molecular hydrogen (PubChem CID 159072067) has the molecular formula C78H113BrN26O7S4 and a molecular weight of 1735.11 g/mol. Its IUPAC name is 2-[5-(aminomethyl)thiophen-2-yl]-N-(5-cyclopropyl-1H-pyrazol-3-yl)-5-ethynylpyrimidin-4-amine;N-[2-[[5-[5-bromo-4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]thiophen-2-yl]sulfonylamino]ethyl]acetamide;tert-butyl N-[(3S)-1-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-5-ethynylpyrimidin-2-yl]pyrrolidin-3-yl]carbamate;tert-butyl N-[[5-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-5-ethynylpyrimidin-2-yl]thiophen-2-yl]methyl]carbamate;molecular hydrogen.

Molecular Properties

• Compound Name: 2-[5-(aminomethyl)thiophen-2-yl]-N-(5-cyclopropyl-1H-pyrazol-3-yl)-5-ethynylpyrimidin-4-amine;N-[2-[[5-[5-bromo-4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]thiophen-2-yl]sulfonylamino]ethyl]acetamide;tert-butyl N-[(3S)-1-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-5-ethynylpyrimidin-2-yl]pyrrolidin-3-yl]carbamate;tert-butyl N-[[5-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-5-ethynylpyrimidin-2-yl]thiophen-2-yl]methyl]carbamate;molecular hydrogen
• PubChem CID: 159072067
• Molecular Formula: C78H113BrN26O7S4
• Molecular Weight: 1735.11 g/mol
• Exact Mass: 1732.74
• IUPAC Name: 2-[5-(aminomethyl)thiophen-2-yl]-N-(5-cyclopropyl-1H-pyrazol-3-yl)-5-ethynylpyrimidin-4-amine;N-[2-[[5-[5-bromo-4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]thiophen-2-yl]sulfonylamino]ethyl]acetamide;tert-butyl N-[(3S)-1-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-5-ethynylpyrimidin-2-yl]pyrrolidin-3-yl]carbamate;tert-butyl N-[[5-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-5-ethynylpyrimidin-2-yl]thiophen-2-yl]methyl]carbamate;molecular hydrogen
• SMILES: C#Cc1cnc(-c2ccc(CN)s2)nc1Nc1cc(C2CC2)[nH]n1.C#Cc1cnc(-c2ccc(CNC(=O)OC(C)(C)C)s2)nc1Nc1cc(C2CC2)[nH]n1.C#Cc1cnc(N2CC[C@H](NC(=O)OC(C)(C)C)C2)nc1Nc1cc(C2CC2)[nH]n1.CC(=O)NCCNS(=O)(=O)c1ccc(-c2ncc(Br)c(Nc3cc(C4CC4)[nH]n3)n2)s1.[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H]
• InChI: InChI=1S/C22H24N6O2S.C21H27N7O2.C18H20BrN7O3S2.C17H16N6S.13H2/c1-5-13-11-23-20(26-19(13)25-18-10-16(27-28-18)14-6-7-14)17-9-8-15(31-17)12-24-21(29)30-22(2,3)4;1-5-13-11-22-19(25-18(13)24-17-10-16(26-27-17)14-6-7-14)28-9-8-15(12-28)23-20(29)30-21(2,3)4;1-10(27)20-6-7-22-31(28,29)16-5-4-14(30-16)18-21-9-12(19)17(24-18)23-15-8-13(25-26-15)11-2-3-11;1-2-10-9-19-17(14-6-5-12(8-18)24-14)21-16(10)20-15-7-13(22-23-15)11-3-4-11;;;;;;;;;;;;;/h1,8-11,14H,6-7,12H2,2-4H3,(H,24,29)(H2,23,25,26,27,28);1,10-11,14-15H,6-9,12H2,2-4H3,(H,23,29)(H2,22,24,25,26,27);4-5,8-9,11,22H,2-3,6-7H2,1H3,(H,20,27)(H2,21,23,24,25,26);1,5-7,9,11H,3-4,8,18H2,(H2,19,20,21,22,23);13*1H/t;15-;;;;;;;;;;;;;;;/m.0.............../s1
• InChIKey: JZTWRPIUKHSCSN-SSTNKUANSA-N
• XLogP: 16.37
• TPSA: 447.15 Ų
• H-Bond Donors: 13
• H-Bond Acceptors: 28
• Rotatable Bonds: 25
• Heavy Atoms: 116
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1735.11
LogP ≤ 5	16.37
H-Bond Donors ≤ 5	13
H-Bond Acceptors ≤ 10	28

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[5-(aminomethyl)thiophen-2-yl]-N-(5-cyclopropyl-1H-pyrazol-3-yl)-5-ethynylpyrimidin-4-amine;N-[2-[[5-[5-bromo-4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]thiophen-2-yl]sulfonylamino]ethyl]acetamide;tert-butyl N-[(3S)-1-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-5-ethynylpyrimidin-2-yl]pyrrolidin-3-yl]carbamate;tert-butyl N-[[5-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-5-ethynylpyrimidin-2-yl]thiophen-2-yl]methyl]carbamate;molecular hydrogen?

The IUPAC name of 2-[5-(aminomethyl)thiophen-2-yl]-N-(5-cyclopropyl-1H-pyrazol-3-yl)-5-ethynylpyrimidin-4-amine;N-[2-[[5-[5-bromo-4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]thiophen-2-yl]sulfonylamino]ethyl]acetamide;tert-butyl N-[(3S)-1-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-5-ethynylpyrimidin-2-yl]pyrrolidin-3-yl]carbamate;tert-butyl N-[[5-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-5-ethynylpyrimidin-2-yl]thiophen-2-yl]methyl]carbamate;molecular hydrogen (CID 159072067) is 2-[5-(aminomethyl)thiophen-2-yl]-N-(5-cyclopropyl-1H-pyrazol-3-yl)-5-ethynylpyrimidin-4-amine;N-[2-[[5-[5-bromo-4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]thiophen-2-yl]sulfonylamino]ethyl]acetamide;tert-butyl N-[(3S)-1-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-5-ethynylpyrimidin-2-yl]pyrrolidin-3-yl]carbamate;tert-butyl N-[[5-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-5-ethynylpyrimidin-2-yl]thiophen-2-yl]methyl]carbamate;molecular hydrogen.

What is the SMILES notation for 2-[5-(aminomethyl)thiophen-2-yl]-N-(5-cyclopropyl-1H-pyrazol-3-yl)-5-ethynylpyrimidin-4-amine;N-[2-[[5-[5-bromo-4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]thiophen-2-yl]sulfonylamino]ethyl]acetamide;tert-butyl N-[(3S)-1-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-5-ethynylpyrimidin-2-yl]pyrrolidin-3-yl]carbamate;tert-butyl N-[[5-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-5-ethynylpyrimidin-2-yl]thiophen-2-yl]methyl]carbamate;molecular hydrogen?

The canonical SMILES for 2-[5-(aminomethyl)thiophen-2-yl]-N-(5-cyclopropyl-1H-pyrazol-3-yl)-5-ethynylpyrimidin-4-amine;N-[2-[[5-[5-bromo-4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]thiophen-2-yl]sulfonylamino]ethyl]acetamide;tert-butyl N-[(3S)-1-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-5-ethynylpyrimidin-2-yl]pyrrolidin-3-yl]carbamate;tert-butyl N-[[5-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-5-ethynylpyrimidin-2-yl]thiophen-2-yl]methyl]carbamate;molecular hydrogen is C#Cc1cnc(-c2ccc(CN)s2)nc1Nc1cc(C2CC2)[nH]n1.C#Cc1cnc(-c2ccc(CNC(=O)OC(C)(C)C)s2)nc1Nc1cc(C2CC2)[nH]n1.C#Cc1cnc(N2CC[C@H](NC(=O)OC(C)(C)C)C2)nc1Nc1cc(C2CC2)[nH]n1.CC(=O)NCCNS(=O)(=O)c1ccc(-c2ncc(Br)c(Nc3cc(C4CC4)[nH]n3)n2)s1.[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].

What is the InChIKey of 2-[5-(aminomethyl)thiophen-2-yl]-N-(5-cyclopropyl-1H-pyrazol-3-yl)-5-ethynylpyrimidin-4-amine;N-[2-[[5-[5-bromo-4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]thiophen-2-yl]sulfonylamino]ethyl]acetamide;tert-butyl N-[(3S)-1-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-5-ethynylpyrimidin-2-yl]pyrrolidin-3-yl]carbamate;tert-butyl N-[[5-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-5-ethynylpyrimidin-2-yl]thiophen-2-yl]methyl]carbamate;molecular hydrogen?

The InChIKey is JZTWRPIUKHSCSN-SSTNKUANSA-N. The full InChI is InChI=1S/C22H24N6O2S.C21H27N7O2.C18H20BrN7O3S2.C17H16N6S.13H2/c1-5-13-11-23-20(26-19(13)25-18-10-16(27-28-18)14-6-7-14)17-9-8-15(31-17)12-24-21(29)30-22(2,3)4;1-5-13-11-22-19(25-18(13)24-17-10-16(26-27-17)14-6-7-14)28-9-8-15(12-28)23-20(29)30-21(2,3)4;1-10(27)20-6-7-22-31(28,29)16-5-4-14(30-16)18-21-9-12(19)17(24-18)23-15-8-13(25-26-15)11-2-3-11;1-2-10-9-19-17(14-6-5-12(8-18)24-14)21-16(10)20-15-7-13(22-23-15)11-3-4-11;;;;;;;;;;;;;/h1,8-11,14H,6-7,12H2,2-4H3,(H,24,29)(H2,23,25,26,27,28);1,10-11,14-15H,6-9,12H2,2-4H3,(H,23,29)(H2,22,24,25,26,27);4-5,8-9,11,22H,2-3,6-7H2,1H3,(H,20,27)(H2,21,23,24,25,26);1,5-7,9,11H,3-4,8,18H2,(H2,19,20,21,22,23);13*1H/t;15-;;;;;;;;;;;;;;;/m.0.............../s1.

What are the key properties of 2-[5-(aminomethyl)thiophen-2-yl]-N-(5-cyclopropyl-1H-pyrazol-3-yl)-5-ethynylpyrimidin-4-amine;N-[2-[[5-[5-bromo-4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]thiophen-2-yl]sulfonylamino]ethyl]acetamide;tert-butyl N-[(3S)-1-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-5-ethynylpyrimidin-2-yl]pyrrolidin-3-yl]carbamate;tert-butyl N-[[5-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-5-ethynylpyrimidin-2-yl]thiophen-2-yl]methyl]carbamate;molecular hydrogen?

2-[5-(aminomethyl)thiophen-2-yl]-N-(5-cyclopropyl-1H-pyrazol-3-yl)-5-ethynylpyrimidin-4-amine;N-[2-[[5-[5-bromo-4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]thiophen-2-yl]sulfonylamino]ethyl]acetamide;tert-butyl N-[(3S)-1-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-5-ethynylpyrimidin-2-yl]pyrrolidin-3-yl]carbamate;tert-butyl N-[[5-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-5-ethynylpyrimidin-2-yl]thiophen-2-yl]methyl]carbamate;molecular hydrogen has a molecular weight of 1735.11 g/mol, XLogP of 16.37, 25 rotatable bonds, 13 hydrogen bond donors, and 28 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[5-(aminomethyl)thiophen-2-yl]-N-(5-cyclopropyl-1H-pyrazol-3-yl)-5-ethynylpyrimidin-4-amine;N-[2-[[5-[5-bromo-4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]thiophen-2-yl]sulfonylamino]ethyl]acetamide;tert-butyl N-[(3S)-1-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-5-ethynylpyrimidin-2-yl]pyrrolidin-3-yl]carbamate;tert-butyl N-[[5-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-5-ethynylpyrimidin-2-yl]thiophen-2-yl]methyl]carbamate;molecular hydrogen is sourced from PubChem (CID 159072067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).