5-[5-chloro-4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]thiophene-2-carboxamide;(1R)-1-[5-[5-chloro-4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]thiophen-2-yl]ethanol;(1S)-1-[5-[5-chloro-4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]thiophen-2-yl]ethanol;2-[5-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-5-ethynylpyrimidin-2-yl]thiophen-2-yl]acetonitrile;molecular hydrogen

C65H69Cl3N22O3S4 — CID 158913879

About 5-[5-chloro-4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]thiophene-2-carboxamide;(1R)-1-[5-[5-chloro-4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]thiophen-2-yl]ethanol;(1S)-1-[5-[5-chloro-4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]thiophen-2-yl]ethanol;2-[5-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-5-ethynylpyrimidin-2-yl]thiophen-2-yl]acetonitrile;molecular hydrogen

5-[5-chloro-4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]thiophene-2-carboxamide;(1R)-1-[5-[5-chloro-4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]thiophen-2-yl]ethanol;(1S)-1-[5-[5-chloro-4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]thiophen-2-yl]ethanol;2-[5-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-5-ethynylpyrimidin-2-yl]thiophen-2-yl]acetonitrile;molecular hydrogen (PubChem CID 158913879) has the molecular formula C65H69Cl3N22O3S4 and a molecular weight of 1441.04 g/mol. Its IUPAC name is 5-[5-chloro-4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]thiophene-2-carboxamide;(1R)-1-[5-[5-chloro-4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]thiophen-2-yl]ethanol;(1S)-1-[5-[5-chloro-4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]thiophen-2-yl]ethanol;2-[5-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-5-ethynylpyrimidin-2-yl]thiophen-2-yl]acetonitrile;molecular hydrogen.

Molecular Properties

• Compound Name: 5-[5-chloro-4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]thiophene-2-carboxamide;(1R)-1-[5-[5-chloro-4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]thiophen-2-yl]ethanol;(1S)-1-[5-[5-chloro-4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]thiophen-2-yl]ethanol;2-[5-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-5-ethynylpyrimidin-2-yl]thiophen-2-yl]acetonitrile;molecular hydrogen
• PubChem CID: 158913879
• Molecular Formula: C65H69Cl3N22O3S4
• Molecular Weight: 1441.04 g/mol
• Exact Mass: 1438.39
• IUPAC Name: 5-[5-chloro-4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]thiophene-2-carboxamide;(1R)-1-[5-[5-chloro-4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]thiophen-2-yl]ethanol;(1S)-1-[5-[5-chloro-4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]thiophen-2-yl]ethanol;2-[5-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-5-ethynylpyrimidin-2-yl]thiophen-2-yl]acetonitrile;molecular hydrogen
• SMILES: C#Cc1cnc(-c2ccc(CC#N)s2)nc1Nc1cc(C2CC2)[nH]n1.C[C@@H](O)c1ccc(-c2ncc(Cl)c(Nc3cc(C4CC4)[nH]n3)n2)s1.C[C@H](O)c1ccc(-c2ncc(Cl)c(Nc3cc(C4CC4)[nH]n3)n2)s1.NC(=O)c1ccc(-c2ncc(Cl)c(Nc3cc(C4CC4)[nH]n3)n2)s1.[H][H].[H][H].[H][H].[H][H].[H][H]
• InChI: InChI=1S/C18H14N6S.2C16H16ClN5OS.C15H13ClN6OS.5H2/c1-2-11-10-20-18(15-6-5-13(25-15)7-8-19)22-17(11)21-16-9-14(23-24-16)12-3-4-12;2*1-8(23)12-4-5-13(24-12)16-18-7-10(17)15(20-16)19-14-6-11(21-22-14)9-2-3-9;16-8-6-18-15(11-4-3-10(24-11)13(17)23)20-14(8)19-12-5-9(21-22-12)7-1-2-7;;;;;/h1,5-6,9-10,12H,3-4,7H2,(H2,20,21,22,23,24);2*4-9,23H,2-3H2,1H3,(H2,18,19,20,21,22);3-7H,1-2H2,(H2,17,23)(H2,18,19,20,21,22);5*1H/t;2*8-;;;;;;/m.10....../s1
• InChIKey: JGZITHTVJYIDGT-SPDOBEHTSA-N
• XLogP: 16.64
• TPSA: 373.30 Ų
• H-Bond Donors: 11
• H-Bond Acceptors: 24
• Rotatable Bonds: 20
• Heavy Atoms: 97
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1441.04
LogP ≤ 5	16.64
H-Bond Donors ≤ 5	11
H-Bond Acceptors ≤ 10	24

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-[5-chloro-4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]thiophene-2-carboxamide;(1R)-1-[5-[5-chloro-4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]thiophen-2-yl]ethanol;(1S)-1-[5-[5-chloro-4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]thiophen-2-yl]ethanol;2-[5-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-5-ethynylpyrimidin-2-yl]thiophen-2-yl]acetonitrile;molecular hydrogen?

The IUPAC name of 5-[5-chloro-4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]thiophene-2-carboxamide;(1R)-1-[5-[5-chloro-4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]thiophen-2-yl]ethanol;(1S)-1-[5-[5-chloro-4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]thiophen-2-yl]ethanol;2-[5-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-5-ethynylpyrimidin-2-yl]thiophen-2-yl]acetonitrile;molecular hydrogen (CID 158913879) is 5-[5-chloro-4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]thiophene-2-carboxamide;(1R)-1-[5-[5-chloro-4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]thiophen-2-yl]ethanol;(1S)-1-[5-[5-chloro-4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]thiophen-2-yl]ethanol;2-[5-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-5-ethynylpyrimidin-2-yl]thiophen-2-yl]acetonitrile;molecular hydrogen.

What is the SMILES notation for 5-[5-chloro-4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]thiophene-2-carboxamide;(1R)-1-[5-[5-chloro-4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]thiophen-2-yl]ethanol;(1S)-1-[5-[5-chloro-4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]thiophen-2-yl]ethanol;2-[5-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-5-ethynylpyrimidin-2-yl]thiophen-2-yl]acetonitrile;molecular hydrogen?

The canonical SMILES for 5-[5-chloro-4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]thiophene-2-carboxamide;(1R)-1-[5-[5-chloro-4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]thiophen-2-yl]ethanol;(1S)-1-[5-[5-chloro-4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]thiophen-2-yl]ethanol;2-[5-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-5-ethynylpyrimidin-2-yl]thiophen-2-yl]acetonitrile;molecular hydrogen is C#Cc1cnc(-c2ccc(CC#N)s2)nc1Nc1cc(C2CC2)[nH]n1.C[C@@H](O)c1ccc(-c2ncc(Cl)c(Nc3cc(C4CC4)[nH]n3)n2)s1.C[C@H](O)c1ccc(-c2ncc(Cl)c(Nc3cc(C4CC4)[nH]n3)n2)s1.NC(=O)c1ccc(-c2ncc(Cl)c(Nc3cc(C4CC4)[nH]n3)n2)s1.[H][H].[H][H].[H][H].[H][H].[H][H].

What is the InChIKey of 5-[5-chloro-4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]thiophene-2-carboxamide;(1R)-1-[5-[5-chloro-4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]thiophen-2-yl]ethanol;(1S)-1-[5-[5-chloro-4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]thiophen-2-yl]ethanol;2-[5-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-5-ethynylpyrimidin-2-yl]thiophen-2-yl]acetonitrile;molecular hydrogen?

The InChIKey is JGZITHTVJYIDGT-SPDOBEHTSA-N. The full InChI is InChI=1S/C18H14N6S.2C16H16ClN5OS.C15H13ClN6OS.5H2/c1-2-11-10-20-18(15-6-5-13(25-15)7-8-19)22-17(11)21-16-9-14(23-24-16)12-3-4-12;2*1-8(23)12-4-5-13(24-12)16-18-7-10(17)15(20-16)19-14-6-11(21-22-14)9-2-3-9;16-8-6-18-15(11-4-3-10(24-11)13(17)23)20-14(8)19-12-5-9(21-22-12)7-1-2-7;;;;;/h1,5-6,9-10,12H,3-4,7H2,(H2,20,21,22,23,24);2*4-9,23H,2-3H2,1H3,(H2,18,19,20,21,22);3-7H,1-2H2,(H2,17,23)(H2,18,19,20,21,22);5*1H/t;2*8-;;;;;;/m.10....../s1.

What are the key properties of 5-[5-chloro-4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]thiophene-2-carboxamide;(1R)-1-[5-[5-chloro-4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]thiophen-2-yl]ethanol;(1S)-1-[5-[5-chloro-4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]thiophen-2-yl]ethanol;2-[5-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-5-ethynylpyrimidin-2-yl]thiophen-2-yl]acetonitrile;molecular hydrogen?

5-[5-chloro-4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]thiophene-2-carboxamide;(1R)-1-[5-[5-chloro-4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]thiophen-2-yl]ethanol;(1S)-1-[5-[5-chloro-4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]thiophen-2-yl]ethanol;2-[5-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-5-ethynylpyrimidin-2-yl]thiophen-2-yl]acetonitrile;molecular hydrogen has a molecular weight of 1441.04 g/mol, XLogP of 16.64, 20 rotatable bonds, 11 hydrogen bond donors, and 24 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[5-chloro-4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]thiophene-2-carboxamide;(1R)-1-[5-[5-chloro-4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]thiophen-2-yl]ethanol;(1S)-1-[5-[5-chloro-4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]thiophen-2-yl]ethanol;2-[5-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-5-ethynylpyrimidin-2-yl]thiophen-2-yl]acetonitrile;molecular hydrogen is sourced from PubChem (CID 158913879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).