1-[4-[6-chloro-2-(3,5-dimethylpyrazol-1-yl)pyrimidin-4-yl]piperazin-1-yl]ethanone;3,3-difluorocyclopentan-1-amine;1-[4-[6-[(3,3-difluorocyclopentyl)amino]-2-(3,5-dimethylpyrazol-1-yl)pyrimidin-4-yl]piperazin-1-yl]ethanone

C40H55ClF4N14O2 — CID 159621808

About 1-[4-[6-chloro-2-(3,5-dimethylpyrazol-1-yl)pyrimidin-4-yl]piperazin-1-yl]ethanone;3,3-difluorocyclopentan-1-amine;1-[4-[6-[(3,3-difluorocyclopentyl)amino]-2-(3,5-dimethylpyrazol-1-yl)pyrimidin-4-yl]piperazin-1-yl]ethanone

1-[4-[6-chloro-2-(3,5-dimethylpyrazol-1-yl)pyrimidin-4-yl]piperazin-1-yl]ethanone;3,3-difluorocyclopentan-1-amine;1-[4-[6-[(3,3-difluorocyclopentyl)amino]-2-(3,5-dimethylpyrazol-1-yl)pyrimidin-4-yl]piperazin-1-yl]ethanone (PubChem CID 159621808) has the molecular formula C40H55ClF4N14O2 and a molecular weight of 875.42 g/mol. Its IUPAC name is 1-[4-[6-chloro-2-(3,5-dimethylpyrazol-1-yl)pyrimidin-4-yl]piperazin-1-yl]ethanone;3,3-difluorocyclopentan-1-amine;1-[4-[6-[(3,3-difluorocyclopentyl)amino]-2-(3,5-dimethylpyrazol-1-yl)pyrimidin-4-yl]piperazin-1-yl]ethanone.

Molecular Properties

• Compound Name: 1-[4-[6-chloro-2-(3,5-dimethylpyrazol-1-yl)pyrimidin-4-yl]piperazin-1-yl]ethanone;3,3-difluorocyclopentan-1-amine;1-[4-[6-[(3,3-difluorocyclopentyl)amino]-2-(3,5-dimethylpyrazol-1-yl)pyrimidin-4-yl]piperazin-1-yl]ethanone
• PubChem CID: 159621808
• Molecular Formula: C40H55ClF4N14O2
• Molecular Weight: 875.42 g/mol
• Exact Mass: 874.43
• IUPAC Name: 1-[4-[6-chloro-2-(3,5-dimethylpyrazol-1-yl)pyrimidin-4-yl]piperazin-1-yl]ethanone;3,3-difluorocyclopentan-1-amine;1-[4-[6-[(3,3-difluorocyclopentyl)amino]-2-(3,5-dimethylpyrazol-1-yl)pyrimidin-4-yl]piperazin-1-yl]ethanone
• SMILES: CC(=O)N1CCN(c2cc(Cl)nc(-n3nc(C)cc3C)n2)CC1.CC(=O)N1CCN(c2cc(NC3CCC(F)(F)C3)nc(-n3nc(C)cc3C)n2)CC1.NC1CCC(F)(F)C1
• InChI: InChI=1S/C20H27F2N7O.C15H19ClN6O.C5H9F2N/c1-13-10-14(2)29(26-13)19-24-17(23-16-4-5-20(21,22)12-16)11-18(25-19)28-8-6-27(7-9-28)15(3)30;1-10-8-11(2)22(19-10)15-17-13(16)9-14(18-15)21-6-4-20(5-7-21)12(3)23;6-5(7)2-1-4(8)3-5/h10-11,16H,4-9,12H2,1-3H3,(H,23,24,25);8-9H,4-7H2,1-3H3;4H,1-3,8H2
• InChIKey: MNZFKEBDNKZTCE-UHFFFAOYSA-N
• XLogP: 5.28
• TPSA: 172.35 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 14
• Rotatable Bonds: 6
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	875.42
LogP ≤ 5	5.28
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	14

Frequently Asked Questions

What is the IUPAC name of 1-[4-[6-chloro-2-(3,5-dimethylpyrazol-1-yl)pyrimidin-4-yl]piperazin-1-yl]ethanone;3,3-difluorocyclopentan-1-amine;1-[4-[6-[(3,3-difluorocyclopentyl)amino]-2-(3,5-dimethylpyrazol-1-yl)pyrimidin-4-yl]piperazin-1-yl]ethanone?

The IUPAC name of 1-[4-[6-chloro-2-(3,5-dimethylpyrazol-1-yl)pyrimidin-4-yl]piperazin-1-yl]ethanone;3,3-difluorocyclopentan-1-amine;1-[4-[6-[(3,3-difluorocyclopentyl)amino]-2-(3,5-dimethylpyrazol-1-yl)pyrimidin-4-yl]piperazin-1-yl]ethanone (CID 159621808) is 1-[4-[6-chloro-2-(3,5-dimethylpyrazol-1-yl)pyrimidin-4-yl]piperazin-1-yl]ethanone;3,3-difluorocyclopentan-1-amine;1-[4-[6-[(3,3-difluorocyclopentyl)amino]-2-(3,5-dimethylpyrazol-1-yl)pyrimidin-4-yl]piperazin-1-yl]ethanone.

What is the SMILES notation for 1-[4-[6-chloro-2-(3,5-dimethylpyrazol-1-yl)pyrimidin-4-yl]piperazin-1-yl]ethanone;3,3-difluorocyclopentan-1-amine;1-[4-[6-[(3,3-difluorocyclopentyl)amino]-2-(3,5-dimethylpyrazol-1-yl)pyrimidin-4-yl]piperazin-1-yl]ethanone?

The canonical SMILES for 1-[4-[6-chloro-2-(3,5-dimethylpyrazol-1-yl)pyrimidin-4-yl]piperazin-1-yl]ethanone;3,3-difluorocyclopentan-1-amine;1-[4-[6-[(3,3-difluorocyclopentyl)amino]-2-(3,5-dimethylpyrazol-1-yl)pyrimidin-4-yl]piperazin-1-yl]ethanone is CC(=O)N1CCN(c2cc(Cl)nc(-n3nc(C)cc3C)n2)CC1.CC(=O)N1CCN(c2cc(NC3CCC(F)(F)C3)nc(-n3nc(C)cc3C)n2)CC1.NC1CCC(F)(F)C1.

What is the InChIKey of 1-[4-[6-chloro-2-(3,5-dimethylpyrazol-1-yl)pyrimidin-4-yl]piperazin-1-yl]ethanone;3,3-difluorocyclopentan-1-amine;1-[4-[6-[(3,3-difluorocyclopentyl)amino]-2-(3,5-dimethylpyrazol-1-yl)pyrimidin-4-yl]piperazin-1-yl]ethanone?

The InChIKey is MNZFKEBDNKZTCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27F2N7O.C15H19ClN6O.C5H9F2N/c1-13-10-14(2)29(26-13)19-24-17(23-16-4-5-20(21,22)12-16)11-18(25-19)28-8-6-27(7-9-28)15(3)30;1-10-8-11(2)22(19-10)15-17-13(16)9-14(18-15)21-6-4-20(5-7-21)12(3)23;6-5(7)2-1-4(8)3-5/h10-11,16H,4-9,12H2,1-3H3,(H,23,24,25);8-9H,4-7H2,1-3H3;4H,1-3,8H2.

What are the key properties of 1-[4-[6-chloro-2-(3,5-dimethylpyrazol-1-yl)pyrimidin-4-yl]piperazin-1-yl]ethanone;3,3-difluorocyclopentan-1-amine;1-[4-[6-[(3,3-difluorocyclopentyl)amino]-2-(3,5-dimethylpyrazol-1-yl)pyrimidin-4-yl]piperazin-1-yl]ethanone?

1-[4-[6-chloro-2-(3,5-dimethylpyrazol-1-yl)pyrimidin-4-yl]piperazin-1-yl]ethanone;3,3-difluorocyclopentan-1-amine;1-[4-[6-[(3,3-difluorocyclopentyl)amino]-2-(3,5-dimethylpyrazol-1-yl)pyrimidin-4-yl]piperazin-1-yl]ethanone has a molecular weight of 875.42 g/mol, XLogP of 5.28, 6 rotatable bonds, 2 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[6-chloro-2-(3,5-dimethylpyrazol-1-yl)pyrimidin-4-yl]piperazin-1-yl]ethanone;3,3-difluorocyclopentan-1-amine;1-[4-[6-[(3,3-difluorocyclopentyl)amino]-2-(3,5-dimethylpyrazol-1-yl)pyrimidin-4-yl]piperazin-1-yl]ethanone is sourced from PubChem (CID 159621808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).