tert-butyl N-[(3R)-1-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-5-ethynylpyrimidin-2-yl]pyrrolidin-3-yl]carbamate;5-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-5-(hydroxymethyl)pyrimidin-2-yl]thiophene-2-sulfonamide;N-(5-cyclopropyl-1H-pyrazol-3-yl)-2-(1,4-diazepan-1-yl)-5-ethynylpyrimidin-4-amine;N-(5-cyclopropyl-1H-pyrazol-3-yl)-5-ethynyl-2-piperidin-1-ylpyrimidin-4-amine;molecular hydrogen

C70H98N26O5S2 — CID 159351418

About tert-butyl N-[(3R)-1-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-5-ethynylpyrimidin-2-yl]pyrrolidin-3-yl]carbamate;5-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-5-(hydroxymethyl)pyrimidin-2-yl]thiophene-2-sulfonamide;N-(5-cyclopropyl-1H-pyrazol-3-yl)-2-(1,4-diazepan-1-yl)-5-ethynylpyrimidin-4-amine;N-(5-cyclopropyl-1H-pyrazol-3-yl)-5-ethynyl-2-piperidin-1-ylpyrimidin-4-amine;molecular hydrogen

tert-butyl N-[(3R)-1-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-5-ethynylpyrimidin-2-yl]pyrrolidin-3-yl]carbamate;5-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-5-(hydroxymethyl)pyrimidin-2-yl]thiophene-2-sulfonamide;N-(5-cyclopropyl-1H-pyrazol-3-yl)-2-(1,4-diazepan-1-yl)-5-ethynylpyrimidin-4-amine;N-(5-cyclopropyl-1H-pyrazol-3-yl)-5-ethynyl-2-piperidin-1-ylpyrimidin-4-amine;molecular hydrogen (PubChem CID 159351418) has the molecular formula C70H98N26O5S2 and a molecular weight of 1447.86 g/mol. Its IUPAC name is tert-butyl N-[(3R)-1-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-5-ethynylpyrimidin-2-yl]pyrrolidin-3-yl]carbamate;5-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-5-(hydroxymethyl)pyrimidin-2-yl]thiophene-2-sulfonamide;N-(5-cyclopropyl-1H-pyrazol-3-yl)-2-(1,4-diazepan-1-yl)-5-ethynylpyrimidin-4-amine;N-(5-cyclopropyl-1H-pyrazol-3-yl)-5-ethynyl-2-piperidin-1-ylpyrimidin-4-amine;molecular hydrogen.

Molecular Properties

• Compound Name: tert-butyl N-[(3R)-1-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-5-ethynylpyrimidin-2-yl]pyrrolidin-3-yl]carbamate;5-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-5-(hydroxymethyl)pyrimidin-2-yl]thiophene-2-sulfonamide;N-(5-cyclopropyl-1H-pyrazol-3-yl)-2-(1,4-diazepan-1-yl)-5-ethynylpyrimidin-4-amine;N-(5-cyclopropyl-1H-pyrazol-3-yl)-5-ethynyl-2-piperidin-1-ylpyrimidin-4-amine;molecular hydrogen
• PubChem CID: 159351418
• Molecular Formula: C70H98N26O5S2
• Molecular Weight: 1447.86 g/mol
• Exact Mass: 1446.77
• IUPAC Name: tert-butyl N-[(3R)-1-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-5-ethynylpyrimidin-2-yl]pyrrolidin-3-yl]carbamate;5-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-5-(hydroxymethyl)pyrimidin-2-yl]thiophene-2-sulfonamide;N-(5-cyclopropyl-1H-pyrazol-3-yl)-2-(1,4-diazepan-1-yl)-5-ethynylpyrimidin-4-amine;N-(5-cyclopropyl-1H-pyrazol-3-yl)-5-ethynyl-2-piperidin-1-ylpyrimidin-4-amine;molecular hydrogen
• SMILES: C#Cc1cnc(N2CCCCC2)nc1Nc1cc(C2CC2)[nH]n1.C#Cc1cnc(N2CCCNCC2)nc1Nc1cc(C2CC2)[nH]n1.C#Cc1cnc(N2CC[C@@H](NC(=O)OC(C)(C)C)C2)nc1Nc1cc(C2CC2)[nH]n1.NS(=O)(=O)c1ccc(-c2ncc(CO)c(Nc3cc(C4CC4)[nH]n3)n2)s1.[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H]
• InChI: InChI=1S/C21H27N7O2.C17H21N7.C17H20N6.C15H16N6O3S2.7H2/c1-5-13-11-22-19(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;1-2-12-11-19-17(24-8-3-6-18-7-9-24)21-16(12)20-15-10-14(22-23-15)13-4-5-13;1-2-12-11-18-17(23-8-4-3-5-9-23)20-16(12)19-15-10-14(21-22-15)13-6-7-13;16-26(23,24)13-4-3-11(25-13)15-17-6-9(7-22)14(19-15)18-12-5-10(20-21-12)8-1-2-8;;;;;;;/h1,10-11,14-15H,6-9,12H2,2-4H3,(H,23,29)(H2,22,24,25,26,27);1,10-11,13,18H,3-9H2,(H2,19,20,21,22,23);1,10-11,13H,3-9H2,(H2,18,19,20,21,22);3-6,8,22H,1-2,7H2,(H2,16,23,24)(H2,17,18,19,20,21);7*1H/t15-;;;;;;;;;;/m1........../s1
• InChIKey: LHJKAMVSGHEQLI-MPROMRISSA-N
• XLogP: 10.71
• TPSA: 406.43 Ų
• H-Bond Donors: 12
• H-Bond Acceptors: 26
• Rotatable Bonds: 19
• Heavy Atoms: 103
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1447.86
LogP ≤ 5	10.71
H-Bond Donors ≤ 5	12
H-Bond Acceptors ≤ 10	26

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(3R)-1-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-5-ethynylpyrimidin-2-yl]pyrrolidin-3-yl]carbamate;5-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-5-(hydroxymethyl)pyrimidin-2-yl]thiophene-2-sulfonamide;N-(5-cyclopropyl-1H-pyrazol-3-yl)-2-(1,4-diazepan-1-yl)-5-ethynylpyrimidin-4-amine;N-(5-cyclopropyl-1H-pyrazol-3-yl)-5-ethynyl-2-piperidin-1-ylpyrimidin-4-amine;molecular hydrogen?

The IUPAC name of tert-butyl N-[(3R)-1-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-5-ethynylpyrimidin-2-yl]pyrrolidin-3-yl]carbamate;5-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-5-(hydroxymethyl)pyrimidin-2-yl]thiophene-2-sulfonamide;N-(5-cyclopropyl-1H-pyrazol-3-yl)-2-(1,4-diazepan-1-yl)-5-ethynylpyrimidin-4-amine;N-(5-cyclopropyl-1H-pyrazol-3-yl)-5-ethynyl-2-piperidin-1-ylpyrimidin-4-amine;molecular hydrogen (CID 159351418) is tert-butyl N-[(3R)-1-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-5-ethynylpyrimidin-2-yl]pyrrolidin-3-yl]carbamate;5-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-5-(hydroxymethyl)pyrimidin-2-yl]thiophene-2-sulfonamide;N-(5-cyclopropyl-1H-pyrazol-3-yl)-2-(1,4-diazepan-1-yl)-5-ethynylpyrimidin-4-amine;N-(5-cyclopropyl-1H-pyrazol-3-yl)-5-ethynyl-2-piperidin-1-ylpyrimidin-4-amine;molecular hydrogen.

What is the SMILES notation for tert-butyl N-[(3R)-1-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-5-ethynylpyrimidin-2-yl]pyrrolidin-3-yl]carbamate;5-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-5-(hydroxymethyl)pyrimidin-2-yl]thiophene-2-sulfonamide;N-(5-cyclopropyl-1H-pyrazol-3-yl)-2-(1,4-diazepan-1-yl)-5-ethynylpyrimidin-4-amine;N-(5-cyclopropyl-1H-pyrazol-3-yl)-5-ethynyl-2-piperidin-1-ylpyrimidin-4-amine;molecular hydrogen?

The canonical SMILES for tert-butyl N-[(3R)-1-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-5-ethynylpyrimidin-2-yl]pyrrolidin-3-yl]carbamate;5-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-5-(hydroxymethyl)pyrimidin-2-yl]thiophene-2-sulfonamide;N-(5-cyclopropyl-1H-pyrazol-3-yl)-2-(1,4-diazepan-1-yl)-5-ethynylpyrimidin-4-amine;N-(5-cyclopropyl-1H-pyrazol-3-yl)-5-ethynyl-2-piperidin-1-ylpyrimidin-4-amine;molecular hydrogen is C#Cc1cnc(N2CCCCC2)nc1Nc1cc(C2CC2)[nH]n1.C#Cc1cnc(N2CCCNCC2)nc1Nc1cc(C2CC2)[nH]n1.C#Cc1cnc(N2CC[C@@H](NC(=O)OC(C)(C)C)C2)nc1Nc1cc(C2CC2)[nH]n1.NS(=O)(=O)c1ccc(-c2ncc(CO)c(Nc3cc(C4CC4)[nH]n3)n2)s1.[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].

What is the InChIKey of tert-butyl N-[(3R)-1-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-5-ethynylpyrimidin-2-yl]pyrrolidin-3-yl]carbamate;5-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-5-(hydroxymethyl)pyrimidin-2-yl]thiophene-2-sulfonamide;N-(5-cyclopropyl-1H-pyrazol-3-yl)-2-(1,4-diazepan-1-yl)-5-ethynylpyrimidin-4-amine;N-(5-cyclopropyl-1H-pyrazol-3-yl)-5-ethynyl-2-piperidin-1-ylpyrimidin-4-amine;molecular hydrogen?

The InChIKey is LHJKAMVSGHEQLI-MPROMRISSA-N. The full InChI is InChI=1S/C21H27N7O2.C17H21N7.C17H20N6.C15H16N6O3S2.7H2/c1-5-13-11-22-19(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;1-2-12-11-19-17(24-8-3-6-18-7-9-24)21-16(12)20-15-10-14(22-23-15)13-4-5-13;1-2-12-11-18-17(23-8-4-3-5-9-23)20-16(12)19-15-10-14(21-22-15)13-6-7-13;16-26(23,24)13-4-3-11(25-13)15-17-6-9(7-22)14(19-15)18-12-5-10(20-21-12)8-1-2-8;;;;;;;/h1,10-11,14-15H,6-9,12H2,2-4H3,(H,23,29)(H2,22,24,25,26,27);1,10-11,13,18H,3-9H2,(H2,19,20,21,22,23);1,10-11,13H,3-9H2,(H2,18,19,20,21,22);3-6,8,22H,1-2,7H2,(H2,16,23,24)(H2,17,18,19,20,21);7*1H/t15-;;;;;;;;;;/m1........../s1.

What are the key properties of tert-butyl N-[(3R)-1-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-5-ethynylpyrimidin-2-yl]pyrrolidin-3-yl]carbamate;5-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-5-(hydroxymethyl)pyrimidin-2-yl]thiophene-2-sulfonamide;N-(5-cyclopropyl-1H-pyrazol-3-yl)-2-(1,4-diazepan-1-yl)-5-ethynylpyrimidin-4-amine;N-(5-cyclopropyl-1H-pyrazol-3-yl)-5-ethynyl-2-piperidin-1-ylpyrimidin-4-amine;molecular hydrogen?

tert-butyl N-[(3R)-1-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-5-ethynylpyrimidin-2-yl]pyrrolidin-3-yl]carbamate;5-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-5-(hydroxymethyl)pyrimidin-2-yl]thiophene-2-sulfonamide;N-(5-cyclopropyl-1H-pyrazol-3-yl)-2-(1,4-diazepan-1-yl)-5-ethynylpyrimidin-4-amine;N-(5-cyclopropyl-1H-pyrazol-3-yl)-5-ethynyl-2-piperidin-1-ylpyrimidin-4-amine;molecular hydrogen has a molecular weight of 1447.86 g/mol, XLogP of 10.71, 19 rotatable bonds, 12 hydrogen bond donors, and 26 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[(3R)-1-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-5-ethynylpyrimidin-2-yl]pyrrolidin-3-yl]carbamate;5-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-5-(hydroxymethyl)pyrimidin-2-yl]thiophene-2-sulfonamide;N-(5-cyclopropyl-1H-pyrazol-3-yl)-2-(1,4-diazepan-1-yl)-5-ethynylpyrimidin-4-amine;N-(5-cyclopropyl-1H-pyrazol-3-yl)-5-ethynyl-2-piperidin-1-ylpyrimidin-4-amine;molecular hydrogen is sourced from PubChem (CID 159351418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).