2-[(3R)-3-aminopyrrolidin-1-yl]-N-(5-cyclopropyl-1H-pyrazol-3-yl)-5-ethynylpyrimidin-4-amine;5-chloro-N-(5-cyclopropyl-1H-pyrazol-3-yl)-2-pyridin-2-ylpyrimidin-4-amine;1-[4-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-5-ethynylpyrimidin-2-yl]piperazin-1-yl]ethanone;N-[2-[[5-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-5-ethynylpyrimidin-2-yl]thiophen-2-yl]sulfonylamino]ethyl]-2,2-dimethylpropanamide;molecular hydrogen

C72H90ClN27O4S2 — CID 159533231

About 2-[(3R)-3-aminopyrrolidin-1-yl]-N-(5-cyclopropyl-1H-pyrazol-3-yl)-5-ethynylpyrimidin-4-amine;5-chloro-N-(5-cyclopropyl-1H-pyrazol-3-yl)-2-pyridin-2-ylpyrimidin-4-amine;1-[4-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-5-ethynylpyrimidin-2-yl]piperazin-1-yl]ethanone;N-[2-[[5-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-5-ethynylpyrimidin-2-yl]thiophen-2-yl]sulfonylamino]ethyl]-2,2-dimethylpropanamide;molecular hydrogen

2-[(3R)-3-aminopyrrolidin-1-yl]-N-(5-cyclopropyl-1H-pyrazol-3-yl)-5-ethynylpyrimidin-4-amine;5-chloro-N-(5-cyclopropyl-1H-pyrazol-3-yl)-2-pyridin-2-ylpyrimidin-4-amine;1-[4-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-5-ethynylpyrimidin-2-yl]piperazin-1-yl]ethanone;N-[2-[[5-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-5-ethynylpyrimidin-2-yl]thiophen-2-yl]sulfonylamino]ethyl]-2,2-dimethylpropanamide;molecular hydrogen (PubChem CID 159533231) has the molecular formula C72H90ClN27O4S2 and a molecular weight of 1497.28 g/mol. Its IUPAC name is 2-[(3R)-3-aminopyrrolidin-1-yl]-N-(5-cyclopropyl-1H-pyrazol-3-yl)-5-ethynylpyrimidin-4-amine;5-chloro-N-(5-cyclopropyl-1H-pyrazol-3-yl)-2-pyridin-2-ylpyrimidin-4-amine;1-[4-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-5-ethynylpyrimidin-2-yl]piperazin-1-yl]ethanone;N-[2-[[5-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-5-ethynylpyrimidin-2-yl]thiophen-2-yl]sulfonylamino]ethyl]-2,2-dimethylpropanamide;molecular hydrogen.

Molecular Properties

• Compound Name: 2-[(3R)-3-aminopyrrolidin-1-yl]-N-(5-cyclopropyl-1H-pyrazol-3-yl)-5-ethynylpyrimidin-4-amine;5-chloro-N-(5-cyclopropyl-1H-pyrazol-3-yl)-2-pyridin-2-ylpyrimidin-4-amine;1-[4-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-5-ethynylpyrimidin-2-yl]piperazin-1-yl]ethanone;N-[2-[[5-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-5-ethynylpyrimidin-2-yl]thiophen-2-yl]sulfonylamino]ethyl]-2,2-dimethylpropanamide;molecular hydrogen
• PubChem CID: 159533231
• Molecular Formula: C72H90ClN27O4S2
• Molecular Weight: 1497.28 g/mol
• Exact Mass: 1495.68
• IUPAC Name: 2-[(3R)-3-aminopyrrolidin-1-yl]-N-(5-cyclopropyl-1H-pyrazol-3-yl)-5-ethynylpyrimidin-4-amine;5-chloro-N-(5-cyclopropyl-1H-pyrazol-3-yl)-2-pyridin-2-ylpyrimidin-4-amine;1-[4-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-5-ethynylpyrimidin-2-yl]piperazin-1-yl]ethanone;N-[2-[[5-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-5-ethynylpyrimidin-2-yl]thiophen-2-yl]sulfonylamino]ethyl]-2,2-dimethylpropanamide;molecular hydrogen
• SMILES: C#Cc1cnc(-c2ccc(S(=O)(=O)NCCNC(=O)C(C)(C)C)s2)nc1Nc1cc(C2CC2)[nH]n1.C#Cc1cnc(N2CCN(C(C)=O)CC2)nc1Nc1cc(C2CC2)[nH]n1.C#Cc1cnc(N2CC[C@@H](N)C2)nc1Nc1cc(C2CC2)[nH]n1.Clc1cnc(-c2ccccn2)nc1Nc1cc(C2CC2)[nH]n1.[H][H].[H][H].[H][H].[H][H].[H][H]
• InChI: InChI=1S/C23H27N7O3S2.C18H21N7O.C16H19N7.C15H13ClN6.5H2/c1-5-14-13-25-21(28-20(14)27-18-12-16(29-30-18)15-6-7-15)17-8-9-19(34-17)35(32,33)26-11-10-24-22(31)23(2,3)4;1-3-13-11-19-18(25-8-6-24(7-9-25)12(2)26)21-17(13)20-16-10-15(22-23-16)14-4-5-14;1-2-10-8-18-16(23-6-5-12(17)9-23)20-15(10)19-14-7-13(21-22-14)11-3-4-11;16-10-8-18-15(11-3-1-2-6-17-11)20-14(10)19-13-7-12(21-22-13)9-4-5-9;;;;;/h1,8-9,12-13,15,26H,6-7,10-11H2,2-4H3,(H,24,31)(H2,25,27,28,29,30);1,10-11,14H,4-9H2,2H3,(H2,19,20,21,22,23);1,7-8,11-12H,3-6,9,17H2,(H2,18,19,20,21,22);1-3,6-9H,4-5H2,(H2,18,19,20,21,22);5*1H/t;;12-;;;;;;/m..1....../s1
• InChIKey: MDGMNONZFWGVRM-QDDXMALZSA-N
• XLogP: 10.55
• TPSA: 406.93 Ų
• H-Bond Donors: 11
• H-Bond Acceptors: 25
• Rotatable Bonds: 21
• Heavy Atoms: 106
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1497.28
LogP ≤ 5	10.55
H-Bond Donors ≤ 5	11
H-Bond Acceptors ≤ 10	25

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-[(3R)-3-aminopyrrolidin-1-yl]-N-(5-cyclopropyl-1H-pyrazol-3-yl)-5-ethynylpyrimidin-4-amine;5-chloro-N-(5-cyclopropyl-1H-pyrazol-3-yl)-2-pyridin-2-ylpyrimidin-4-amine;1-[4-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-5-ethynylpyrimidin-2-yl]piperazin-1-yl]ethanone;N-[2-[[5-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-5-ethynylpyrimidin-2-yl]thiophen-2-yl]sulfonylamino]ethyl]-2,2-dimethylpropanamide;molecular hydrogen?

The IUPAC name of 2-[(3R)-3-aminopyrrolidin-1-yl]-N-(5-cyclopropyl-1H-pyrazol-3-yl)-5-ethynylpyrimidin-4-amine;5-chloro-N-(5-cyclopropyl-1H-pyrazol-3-yl)-2-pyridin-2-ylpyrimidin-4-amine;1-[4-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-5-ethynylpyrimidin-2-yl]piperazin-1-yl]ethanone;N-[2-[[5-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-5-ethynylpyrimidin-2-yl]thiophen-2-yl]sulfonylamino]ethyl]-2,2-dimethylpropanamide;molecular hydrogen (CID 159533231) is 2-[(3R)-3-aminopyrrolidin-1-yl]-N-(5-cyclopropyl-1H-pyrazol-3-yl)-5-ethynylpyrimidin-4-amine;5-chloro-N-(5-cyclopropyl-1H-pyrazol-3-yl)-2-pyridin-2-ylpyrimidin-4-amine;1-[4-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-5-ethynylpyrimidin-2-yl]piperazin-1-yl]ethanone;N-[2-[[5-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-5-ethynylpyrimidin-2-yl]thiophen-2-yl]sulfonylamino]ethyl]-2,2-dimethylpropanamide;molecular hydrogen.

What is the SMILES notation for 2-[(3R)-3-aminopyrrolidin-1-yl]-N-(5-cyclopropyl-1H-pyrazol-3-yl)-5-ethynylpyrimidin-4-amine;5-chloro-N-(5-cyclopropyl-1H-pyrazol-3-yl)-2-pyridin-2-ylpyrimidin-4-amine;1-[4-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-5-ethynylpyrimidin-2-yl]piperazin-1-yl]ethanone;N-[2-[[5-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-5-ethynylpyrimidin-2-yl]thiophen-2-yl]sulfonylamino]ethyl]-2,2-dimethylpropanamide;molecular hydrogen?

The canonical SMILES for 2-[(3R)-3-aminopyrrolidin-1-yl]-N-(5-cyclopropyl-1H-pyrazol-3-yl)-5-ethynylpyrimidin-4-amine;5-chloro-N-(5-cyclopropyl-1H-pyrazol-3-yl)-2-pyridin-2-ylpyrimidin-4-amine;1-[4-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-5-ethynylpyrimidin-2-yl]piperazin-1-yl]ethanone;N-[2-[[5-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-5-ethynylpyrimidin-2-yl]thiophen-2-yl]sulfonylamino]ethyl]-2,2-dimethylpropanamide;molecular hydrogen is C#Cc1cnc(-c2ccc(S(=O)(=O)NCCNC(=O)C(C)(C)C)s2)nc1Nc1cc(C2CC2)[nH]n1.C#Cc1cnc(N2CCN(C(C)=O)CC2)nc1Nc1cc(C2CC2)[nH]n1.C#Cc1cnc(N2CC[C@@H](N)C2)nc1Nc1cc(C2CC2)[nH]n1.Clc1cnc(-c2ccccn2)nc1Nc1cc(C2CC2)[nH]n1.[H][H].[H][H].[H][H].[H][H].[H][H].

What is the InChIKey of 2-[(3R)-3-aminopyrrolidin-1-yl]-N-(5-cyclopropyl-1H-pyrazol-3-yl)-5-ethynylpyrimidin-4-amine;5-chloro-N-(5-cyclopropyl-1H-pyrazol-3-yl)-2-pyridin-2-ylpyrimidin-4-amine;1-[4-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-5-ethynylpyrimidin-2-yl]piperazin-1-yl]ethanone;N-[2-[[5-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-5-ethynylpyrimidin-2-yl]thiophen-2-yl]sulfonylamino]ethyl]-2,2-dimethylpropanamide;molecular hydrogen?

The InChIKey is MDGMNONZFWGVRM-QDDXMALZSA-N. The full InChI is InChI=1S/C23H27N7O3S2.C18H21N7O.C16H19N7.C15H13ClN6.5H2/c1-5-14-13-25-21(28-20(14)27-18-12-16(29-30-18)15-6-7-15)17-8-9-19(34-17)35(32,33)26-11-10-24-22(31)23(2,3)4;1-3-13-11-19-18(25-8-6-24(7-9-25)12(2)26)21-17(13)20-16-10-15(22-23-16)14-4-5-14;1-2-10-8-18-16(23-6-5-12(17)9-23)20-15(10)19-14-7-13(21-22-14)11-3-4-11;16-10-8-18-15(11-3-1-2-6-17-11)20-14(10)19-13-7-12(21-22-13)9-4-5-9;;;;;/h1,8-9,12-13,15,26H,6-7,10-11H2,2-4H3,(H,24,31)(H2,25,27,28,29,30);1,10-11,14H,4-9H2,2H3,(H2,19,20,21,22,23);1,7-8,11-12H,3-6,9,17H2,(H2,18,19,20,21,22);1-3,6-9H,4-5H2,(H2,18,19,20,21,22);5*1H/t;;12-;;;;;;/m..1....../s1.

What are the key properties of 2-[(3R)-3-aminopyrrolidin-1-yl]-N-(5-cyclopropyl-1H-pyrazol-3-yl)-5-ethynylpyrimidin-4-amine;5-chloro-N-(5-cyclopropyl-1H-pyrazol-3-yl)-2-pyridin-2-ylpyrimidin-4-amine;1-[4-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-5-ethynylpyrimidin-2-yl]piperazin-1-yl]ethanone;N-[2-[[5-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-5-ethynylpyrimidin-2-yl]thiophen-2-yl]sulfonylamino]ethyl]-2,2-dimethylpropanamide;molecular hydrogen?

2-[(3R)-3-aminopyrrolidin-1-yl]-N-(5-cyclopropyl-1H-pyrazol-3-yl)-5-ethynylpyrimidin-4-amine;5-chloro-N-(5-cyclopropyl-1H-pyrazol-3-yl)-2-pyridin-2-ylpyrimidin-4-amine;1-[4-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-5-ethynylpyrimidin-2-yl]piperazin-1-yl]ethanone;N-[2-[[5-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-5-ethynylpyrimidin-2-yl]thiophen-2-yl]sulfonylamino]ethyl]-2,2-dimethylpropanamide;molecular hydrogen has a molecular weight of 1497.28 g/mol, XLogP of 10.55, 21 rotatable bonds, 11 hydrogen bond donors, and 25 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(3R)-3-aminopyrrolidin-1-yl]-N-(5-cyclopropyl-1H-pyrazol-3-yl)-5-ethynylpyrimidin-4-amine;5-chloro-N-(5-cyclopropyl-1H-pyrazol-3-yl)-2-pyridin-2-ylpyrimidin-4-amine;1-[4-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-5-ethynylpyrimidin-2-yl]piperazin-1-yl]ethanone;N-[2-[[5-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-5-ethynylpyrimidin-2-yl]thiophen-2-yl]sulfonylamino]ethyl]-2,2-dimethylpropanamide;molecular hydrogen is sourced from PubChem (CID 159533231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).