1-[5-[5-chloro-4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]thiophen-2-yl]ethane-1,2-diol;5-chloro-N-(5-cyclopropyl-1H-pyrazol-3-yl)-2-(5-ethanimidoylthiophen-2-yl)pyrimidin-4-amine;1-[5-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-5-methylpyrimidin-2-yl]thiophen-2-yl]ethane-1,2-diol;molecular hydrogen

C49H54Cl2N16O4S3 — CID 158895993

About 1-[5-[5-chloro-4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]thiophen-2-yl]ethane-1,2-diol;5-chloro-N-(5-cyclopropyl-1H-pyrazol-3-yl)-2-(5-ethanimidoylthiophen-2-yl)pyrimidin-4-amine;1-[5-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-5-methylpyrimidin-2-yl]thiophen-2-yl]ethane-1,2-diol;molecular hydrogen

1-[5-[5-chloro-4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]thiophen-2-yl]ethane-1,2-diol;5-chloro-N-(5-cyclopropyl-1H-pyrazol-3-yl)-2-(5-ethanimidoylthiophen-2-yl)pyrimidin-4-amine;1-[5-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-5-methylpyrimidin-2-yl]thiophen-2-yl]ethane-1,2-diol;molecular hydrogen (PubChem CID 158895993) has the molecular formula C49H54Cl2N16O4S3 and a molecular weight of 1098.19 g/mol. Its IUPAC name is 1-[5-[5-chloro-4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]thiophen-2-yl]ethane-1,2-diol;5-chloro-N-(5-cyclopropyl-1H-pyrazol-3-yl)-2-(5-ethanimidoylthiophen-2-yl)pyrimidin-4-amine;1-[5-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-5-methylpyrimidin-2-yl]thiophen-2-yl]ethane-1,2-diol;molecular hydrogen.

Molecular Properties

• Compound Name: 1-[5-[5-chloro-4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]thiophen-2-yl]ethane-1,2-diol;5-chloro-N-(5-cyclopropyl-1H-pyrazol-3-yl)-2-(5-ethanimidoylthiophen-2-yl)pyrimidin-4-amine;1-[5-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-5-methylpyrimidin-2-yl]thiophen-2-yl]ethane-1,2-diol;molecular hydrogen
• PubChem CID: 158895993
• Molecular Formula: C49H54Cl2N16O4S3
• Molecular Weight: 1098.19 g/mol
• Exact Mass: 1096.31
• IUPAC Name: 1-[5-[5-chloro-4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]thiophen-2-yl]ethane-1,2-diol;5-chloro-N-(5-cyclopropyl-1H-pyrazol-3-yl)-2-(5-ethanimidoylthiophen-2-yl)pyrimidin-4-amine;1-[5-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-5-methylpyrimidin-2-yl]thiophen-2-yl]ethane-1,2-diol;molecular hydrogen
• SMILES: Cc1cnc(-c2ccc(C(O)CO)s2)nc1Nc1cc(C2CC2)[nH]n1.OCC(O)c1ccc(-c2ncc(Cl)c(Nc3cc(C4CC4)[nH]n3)n2)s1.[H]/N=C(\C)c1ccc(-c2ncc(Cl)c(Nc3cc(C4CC4)[nH]n3)n2)s1.[H][H].[H][H]
• InChI: InChI=1S/C17H19N5O2S.C16H15ClN6S.C16H16ClN5O2S.2H2/c1-9-7-18-17(14-5-4-13(25-14)12(24)8-23)20-16(9)19-15-6-11(21-22-15)10-2-3-10;1-8(18)12-4-5-13(24-12)16-19-7-10(17)15(21-16)20-14-6-11(22-23-14)9-2-3-9;17-9-6-18-16(13-4-3-12(25-13)11(24)7-23)20-15(9)19-14-5-10(21-22-14)8-1-2-8;;/h4-7,10,12,23-24H,2-3,8H2,1H3,(H2,18,19,20,21,22);4-7,9,18H,2-3H2,1H3,(H2,19,20,21,22,23);3-6,8,11,23-24H,1-2,7H2,(H2,18,19,20,21,22);2*1H/b;18-8+
• InChIKey: JEVKDELEWQSPFL-HZBHKSKTSA-N
• XLogP: 11.19
• TPSA: 304.24 Ų
• H-Bond Donors: 11
• H-Bond Acceptors: 20
• Rotatable Bonds: 17
• Heavy Atoms: 74
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1098.19
LogP ≤ 5	11.19
H-Bond Donors ≤ 5	11
H-Bond Acceptors ≤ 10	20

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[5-[5-chloro-4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]thiophen-2-yl]ethane-1,2-diol;5-chloro-N-(5-cyclopropyl-1H-pyrazol-3-yl)-2-(5-ethanimidoylthiophen-2-yl)pyrimidin-4-amine;1-[5-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-5-methylpyrimidin-2-yl]thiophen-2-yl]ethane-1,2-diol;molecular hydrogen?

The IUPAC name of 1-[5-[5-chloro-4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]thiophen-2-yl]ethane-1,2-diol;5-chloro-N-(5-cyclopropyl-1H-pyrazol-3-yl)-2-(5-ethanimidoylthiophen-2-yl)pyrimidin-4-amine;1-[5-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-5-methylpyrimidin-2-yl]thiophen-2-yl]ethane-1,2-diol;molecular hydrogen (CID 158895993) is 1-[5-[5-chloro-4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]thiophen-2-yl]ethane-1,2-diol;5-chloro-N-(5-cyclopropyl-1H-pyrazol-3-yl)-2-(5-ethanimidoylthiophen-2-yl)pyrimidin-4-amine;1-[5-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-5-methylpyrimidin-2-yl]thiophen-2-yl]ethane-1,2-diol;molecular hydrogen.

What is the SMILES notation for 1-[5-[5-chloro-4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]thiophen-2-yl]ethane-1,2-diol;5-chloro-N-(5-cyclopropyl-1H-pyrazol-3-yl)-2-(5-ethanimidoylthiophen-2-yl)pyrimidin-4-amine;1-[5-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-5-methylpyrimidin-2-yl]thiophen-2-yl]ethane-1,2-diol;molecular hydrogen?

The canonical SMILES for 1-[5-[5-chloro-4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]thiophen-2-yl]ethane-1,2-diol;5-chloro-N-(5-cyclopropyl-1H-pyrazol-3-yl)-2-(5-ethanimidoylthiophen-2-yl)pyrimidin-4-amine;1-[5-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-5-methylpyrimidin-2-yl]thiophen-2-yl]ethane-1,2-diol;molecular hydrogen is Cc1cnc(-c2ccc(C(O)CO)s2)nc1Nc1cc(C2CC2)[nH]n1.OCC(O)c1ccc(-c2ncc(Cl)c(Nc3cc(C4CC4)[nH]n3)n2)s1.[H]/N=C(\C)c1ccc(-c2ncc(Cl)c(Nc3cc(C4CC4)[nH]n3)n2)s1.[H][H].[H][H].

What is the InChIKey of 1-[5-[5-chloro-4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]thiophen-2-yl]ethane-1,2-diol;5-chloro-N-(5-cyclopropyl-1H-pyrazol-3-yl)-2-(5-ethanimidoylthiophen-2-yl)pyrimidin-4-amine;1-[5-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-5-methylpyrimidin-2-yl]thiophen-2-yl]ethane-1,2-diol;molecular hydrogen?

The InChIKey is JEVKDELEWQSPFL-HZBHKSKTSA-N. The full InChI is InChI=1S/C17H19N5O2S.C16H15ClN6S.C16H16ClN5O2S.2H2/c1-9-7-18-17(14-5-4-13(25-14)12(24)8-23)20-16(9)19-15-6-11(21-22-15)10-2-3-10;1-8(18)12-4-5-13(24-12)16-19-7-10(17)15(21-16)20-14-6-11(22-23-14)9-2-3-9;17-9-6-18-16(13-4-3-12(25-13)11(24)7-23)20-15(9)19-14-5-10(21-22-14)8-1-2-8;;/h4-7,10,12,23-24H,2-3,8H2,1H3,(H2,18,19,20,21,22);4-7,9,18H,2-3H2,1H3,(H2,19,20,21,22,23);3-6,8,11,23-24H,1-2,7H2,(H2,18,19,20,21,22);2*1H/b;18-8+;;;.

What are the key properties of 1-[5-[5-chloro-4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]thiophen-2-yl]ethane-1,2-diol;5-chloro-N-(5-cyclopropyl-1H-pyrazol-3-yl)-2-(5-ethanimidoylthiophen-2-yl)pyrimidin-4-amine;1-[5-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-5-methylpyrimidin-2-yl]thiophen-2-yl]ethane-1,2-diol;molecular hydrogen?

1-[5-[5-chloro-4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]thiophen-2-yl]ethane-1,2-diol;5-chloro-N-(5-cyclopropyl-1H-pyrazol-3-yl)-2-(5-ethanimidoylthiophen-2-yl)pyrimidin-4-amine;1-[5-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-5-methylpyrimidin-2-yl]thiophen-2-yl]ethane-1,2-diol;molecular hydrogen has a molecular weight of 1098.19 g/mol, XLogP of 11.19, 17 rotatable bonds, 11 hydrogen bond donors, and 20 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[5-[5-chloro-4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]thiophen-2-yl]ethane-1,2-diol;5-chloro-N-(5-cyclopropyl-1H-pyrazol-3-yl)-2-(5-ethanimidoylthiophen-2-yl)pyrimidin-4-amine;1-[5-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-5-methylpyrimidin-2-yl]thiophen-2-yl]ethane-1,2-diol;molecular hydrogen is sourced from PubChem (CID 158895993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).