6-chloro-2-(3-cyclopropylpyrazol-1-yl)-N-(4,4-difluorocyclohexyl)pyrimidin-4-amine;cyclopropylboronic acid;6-cyclopropyl-2-(3-cyclopropylpyrazol-1-yl)-N-(4,4-difluorocyclohexyl)pyrimidin-4-amine

C38H48BClF4N10O2 — CID 159137466

About 6-chloro-2-(3-cyclopropylpyrazol-1-yl)-N-(4,4-difluorocyclohexyl)pyrimidin-4-amine;cyclopropylboronic acid;6-cyclopropyl-2-(3-cyclopropylpyrazol-1-yl)-N-(4,4-difluorocyclohexyl)pyrimidin-4-amine

6-chloro-2-(3-cyclopropylpyrazol-1-yl)-N-(4,4-difluorocyclohexyl)pyrimidin-4-amine;cyclopropylboronic acid;6-cyclopropyl-2-(3-cyclopropylpyrazol-1-yl)-N-(4,4-difluorocyclohexyl)pyrimidin-4-amine (PubChem CID 159137466) has the molecular formula C38H48BClF4N10O2 and a molecular weight of 799.13 g/mol. Its IUPAC name is 6-chloro-2-(3-cyclopropylpyrazol-1-yl)-N-(4,4-difluorocyclohexyl)pyrimidin-4-amine;cyclopropylboronic acid;6-cyclopropyl-2-(3-cyclopropylpyrazol-1-yl)-N-(4,4-difluorocyclohexyl)pyrimidin-4-amine.

Molecular Properties

• Compound Name: 6-chloro-2-(3-cyclopropylpyrazol-1-yl)-N-(4,4-difluorocyclohexyl)pyrimidin-4-amine;cyclopropylboronic acid;6-cyclopropyl-2-(3-cyclopropylpyrazol-1-yl)-N-(4,4-difluorocyclohexyl)pyrimidin-4-amine
• PubChem CID: 159137466
• Molecular Formula: C38H48BClF4N10O2
• Molecular Weight: 799.13 g/mol
• Exact Mass: 798.37
• IUPAC Name: 6-chloro-2-(3-cyclopropylpyrazol-1-yl)-N-(4,4-difluorocyclohexyl)pyrimidin-4-amine;cyclopropylboronic acid;6-cyclopropyl-2-(3-cyclopropylpyrazol-1-yl)-N-(4,4-difluorocyclohexyl)pyrimidin-4-amine
• SMILES: FC1(F)CCC(Nc2cc(C3CC3)nc(-n3ccc(C4CC4)n3)n2)CC1.FC1(F)CCC(Nc2cc(Cl)nc(-n3ccc(C4CC4)n3)n2)CC1.OB(O)C1CC1
• InChI: InChI=1S/C19H23F2N5.C16H18ClF2N5.C3H7BO2/c20-19(21)8-5-14(6-9-19)22-17-11-16(13-3-4-13)23-18(24-17)26-10-7-15(25-26)12-1-2-12;17-13-9-14(20-11-3-6-16(18,19)7-4-11)22-15(21-13)24-8-5-12(23-24)10-1-2-10;5-4(6)3-1-2-3/h7,10-14H,1-6,8-9H2,(H,22,23,24);5,8-11H,1-4,6-7H2,(H,20,21,22);3,5-6H,1-2H2
• InChIKey: KHRFLLLFQOOVOZ-UHFFFAOYSA-N
• XLogP: 8.21
• TPSA: 151.72 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 12
• Rotatable Bonds: 10
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	799.13
LogP ≤ 5	8.21
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 6-chloro-2-(3-cyclopropylpyrazol-1-yl)-N-(4,4-difluorocyclohexyl)pyrimidin-4-amine;cyclopropylboronic acid;6-cyclopropyl-2-(3-cyclopropylpyrazol-1-yl)-N-(4,4-difluorocyclohexyl)pyrimidin-4-amine?

The IUPAC name of 6-chloro-2-(3-cyclopropylpyrazol-1-yl)-N-(4,4-difluorocyclohexyl)pyrimidin-4-amine;cyclopropylboronic acid;6-cyclopropyl-2-(3-cyclopropylpyrazol-1-yl)-N-(4,4-difluorocyclohexyl)pyrimidin-4-amine (CID 159137466) is 6-chloro-2-(3-cyclopropylpyrazol-1-yl)-N-(4,4-difluorocyclohexyl)pyrimidin-4-amine;cyclopropylboronic acid;6-cyclopropyl-2-(3-cyclopropylpyrazol-1-yl)-N-(4,4-difluorocyclohexyl)pyrimidin-4-amine.

What is the SMILES notation for 6-chloro-2-(3-cyclopropylpyrazol-1-yl)-N-(4,4-difluorocyclohexyl)pyrimidin-4-amine;cyclopropylboronic acid;6-cyclopropyl-2-(3-cyclopropylpyrazol-1-yl)-N-(4,4-difluorocyclohexyl)pyrimidin-4-amine?

The canonical SMILES for 6-chloro-2-(3-cyclopropylpyrazol-1-yl)-N-(4,4-difluorocyclohexyl)pyrimidin-4-amine;cyclopropylboronic acid;6-cyclopropyl-2-(3-cyclopropylpyrazol-1-yl)-N-(4,4-difluorocyclohexyl)pyrimidin-4-amine is FC1(F)CCC(Nc2cc(C3CC3)nc(-n3ccc(C4CC4)n3)n2)CC1.FC1(F)CCC(Nc2cc(Cl)nc(-n3ccc(C4CC4)n3)n2)CC1.OB(O)C1CC1.

What is the InChIKey of 6-chloro-2-(3-cyclopropylpyrazol-1-yl)-N-(4,4-difluorocyclohexyl)pyrimidin-4-amine;cyclopropylboronic acid;6-cyclopropyl-2-(3-cyclopropylpyrazol-1-yl)-N-(4,4-difluorocyclohexyl)pyrimidin-4-amine?

The InChIKey is KHRFLLLFQOOVOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23F2N5.C16H18ClF2N5.C3H7BO2/c20-19(21)8-5-14(6-9-19)22-17-11-16(13-3-4-13)23-18(24-17)26-10-7-15(25-26)12-1-2-12;17-13-9-14(20-11-3-6-16(18,19)7-4-11)22-15(21-13)24-8-5-12(23-24)10-1-2-10;5-4(6)3-1-2-3/h7,10-14H,1-6,8-9H2,(H,22,23,24);5,8-11H,1-4,6-7H2,(H,20,21,22);3,5-6H,1-2H2.

What are the key properties of 6-chloro-2-(3-cyclopropylpyrazol-1-yl)-N-(4,4-difluorocyclohexyl)pyrimidin-4-amine;cyclopropylboronic acid;6-cyclopropyl-2-(3-cyclopropylpyrazol-1-yl)-N-(4,4-difluorocyclohexyl)pyrimidin-4-amine?

6-chloro-2-(3-cyclopropylpyrazol-1-yl)-N-(4,4-difluorocyclohexyl)pyrimidin-4-amine;cyclopropylboronic acid;6-cyclopropyl-2-(3-cyclopropylpyrazol-1-yl)-N-(4,4-difluorocyclohexyl)pyrimidin-4-amine has a molecular weight of 799.13 g/mol, XLogP of 8.21, 10 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 6-chloro-2-(3-cyclopropylpyrazol-1-yl)-N-(4,4-difluorocyclohexyl)pyrimidin-4-amine;cyclopropylboronic acid;6-cyclopropyl-2-(3-cyclopropylpyrazol-1-yl)-N-(4,4-difluorocyclohexyl)pyrimidin-4-amine is sourced from PubChem (CID 159137466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).