(1-aminocyclopropyl)-[4-[4-[[5-chloro-4-[[5-[[2-(2,5-dimethyl-4-piperidin-4-ylanilino)-4-methylpyrimidin-5-yl]methyl]-1H-pyrazol-3-yl]amino]pyrimidin-2-yl]amino]-5-fluoro-2-methylphenyl]piperidin-1-yl]methanone

C42H50ClFN12O — CID 91207782

About (1-aminocyclopropyl)-[4-[4-[[5-chloro-4-[[5-[[2-(2,5-dimethyl-4-piperidin-4-ylanilino)-4-methylpyrimidin-5-yl]methyl]-1H-pyrazol-3-yl]amino]pyrimidin-2-yl]amino]-5-fluoro-2-methylphenyl]piperidin-1-yl]methanone

(1-aminocyclopropyl)-[4-[4-[[5-chloro-4-[[5-[[2-(2,5-dimethyl-4-piperidin-4-ylanilino)-4-methylpyrimidin-5-yl]methyl]-1H-pyrazol-3-yl]amino]pyrimidin-2-yl]amino]-5-fluoro-2-methylphenyl]piperidin-1-yl]methanone (PubChem CID 91207782) has the molecular formula C42H50ClFN12O and a molecular weight of 793.40 g/mol. Its IUPAC name is (1-aminocyclopropyl)-[4-[4-[[5-chloro-4-[[5-[[2-(2,5-dimethyl-4-piperidin-4-ylanilino)-4-methylpyrimidin-5-yl]methyl]-1H-pyrazol-3-yl]amino]pyrimidin-2-yl]amino]-5-fluoro-2-methylphenyl]piperidin-1-yl]methanone.

Molecular Properties

• Compound Name: (1-aminocyclopropyl)-[4-[4-[[5-chloro-4-[[5-[[2-(2,5-dimethyl-4-piperidin-4-ylanilino)-4-methylpyrimidin-5-yl]methyl]-1H-pyrazol-3-yl]amino]pyrimidin-2-yl]amino]-5-fluoro-2-methylphenyl]piperidin-1-yl]methanone
• PubChem CID: 91207782
• Molecular Formula: C42H50ClFN12O
• Molecular Weight: 793.40 g/mol
• Exact Mass: 792.39
• IUPAC Name: (1-aminocyclopropyl)-[4-[4-[[5-chloro-4-[[5-[[2-(2,5-dimethyl-4-piperidin-4-ylanilino)-4-methylpyrimidin-5-yl]methyl]-1H-pyrazol-3-yl]amino]pyrimidin-2-yl]amino]-5-fluoro-2-methylphenyl]piperidin-1-yl]methanone
• SMILES: Cc1cc(C2CCNCC2)c(C)cc1Nc1ncc(Cc2cc(Nc3nc(Nc4cc(C)c(C5CCN(C(=O)C6(N)CC6)CC5)cc4F)ncc3Cl)n[nH]2)c(C)n1
• InChI: InChI=1S/C42H50ClFN12O/c1-23-16-35(25(3)15-31(23)27-5-11-46-12-6-27)50-40-47-21-29(26(4)49-40)18-30-19-37(55-54-30)52-38-33(43)22-48-41(53-38)51-36-17-24(2)32(20-34(36)44)28-7-13-56(14-8-28)39(57)42(45)9-10-42/h15-17,19-22,27-28,46H,5-14,18,45H2,1-4H3,(H,47,49,50)(H3,48,51,52,53,54,55)
• InChIKey: VNRBCXMATKWDPC-UHFFFAOYSA-N
• XLogP: 7.50
• TPSA: 174.69 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 11
• Rotatable Bonds: 11
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	793.40
LogP ≤ 5	7.50
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of (1-aminocyclopropyl)-[4-[4-[[5-chloro-4-[[5-[[2-(2,5-dimethyl-4-piperidin-4-ylanilino)-4-methylpyrimidin-5-yl]methyl]-1H-pyrazol-3-yl]amino]pyrimidin-2-yl]amino]-5-fluoro-2-methylphenyl]piperidin-1-yl]methanone?

The IUPAC name of (1-aminocyclopropyl)-[4-[4-[[5-chloro-4-[[5-[[2-(2,5-dimethyl-4-piperidin-4-ylanilino)-4-methylpyrimidin-5-yl]methyl]-1H-pyrazol-3-yl]amino]pyrimidin-2-yl]amino]-5-fluoro-2-methylphenyl]piperidin-1-yl]methanone (CID 91207782) is (1-aminocyclopropyl)-[4-[4-[[5-chloro-4-[[5-[[2-(2,5-dimethyl-4-piperidin-4-ylanilino)-4-methylpyrimidin-5-yl]methyl]-1H-pyrazol-3-yl]amino]pyrimidin-2-yl]amino]-5-fluoro-2-methylphenyl]piperidin-1-yl]methanone.

What is the SMILES notation for (1-aminocyclopropyl)-[4-[4-[[5-chloro-4-[[5-[[2-(2,5-dimethyl-4-piperidin-4-ylanilino)-4-methylpyrimidin-5-yl]methyl]-1H-pyrazol-3-yl]amino]pyrimidin-2-yl]amino]-5-fluoro-2-methylphenyl]piperidin-1-yl]methanone?

The canonical SMILES for (1-aminocyclopropyl)-[4-[4-[[5-chloro-4-[[5-[[2-(2,5-dimethyl-4-piperidin-4-ylanilino)-4-methylpyrimidin-5-yl]methyl]-1H-pyrazol-3-yl]amino]pyrimidin-2-yl]amino]-5-fluoro-2-methylphenyl]piperidin-1-yl]methanone is Cc1cc(C2CCNCC2)c(C)cc1Nc1ncc(Cc2cc(Nc3nc(Nc4cc(C)c(C5CCN(C(=O)C6(N)CC6)CC5)cc4F)ncc3Cl)n[nH]2)c(C)n1.

What is the InChIKey of (1-aminocyclopropyl)-[4-[4-[[5-chloro-4-[[5-[[2-(2,5-dimethyl-4-piperidin-4-ylanilino)-4-methylpyrimidin-5-yl]methyl]-1H-pyrazol-3-yl]amino]pyrimidin-2-yl]amino]-5-fluoro-2-methylphenyl]piperidin-1-yl]methanone?

The InChIKey is VNRBCXMATKWDPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H50ClFN12O/c1-23-16-35(25(3)15-31(23)27-5-11-46-12-6-27)50-40-47-21-29(26(4)49-40)18-30-19-37(55-54-30)52-38-33(43)22-48-41(53-38)51-36-17-24(2)32(20-34(36)44)28-7-13-56(14-8-28)39(57)42(45)9-10-42/h15-17,19-22,27-28,46H,5-14,18,45H2,1-4H3,(H,47,49,50)(H3,48,51,52,53,54,55).

What are the key properties of (1-aminocyclopropyl)-[4-[4-[[5-chloro-4-[[5-[[2-(2,5-dimethyl-4-piperidin-4-ylanilino)-4-methylpyrimidin-5-yl]methyl]-1H-pyrazol-3-yl]amino]pyrimidin-2-yl]amino]-5-fluoro-2-methylphenyl]piperidin-1-yl]methanone?

(1-aminocyclopropyl)-[4-[4-[[5-chloro-4-[[5-[[2-(2,5-dimethyl-4-piperidin-4-ylanilino)-4-methylpyrimidin-5-yl]methyl]-1H-pyrazol-3-yl]amino]pyrimidin-2-yl]amino]-5-fluoro-2-methylphenyl]piperidin-1-yl]methanone has a molecular weight of 793.40 g/mol, XLogP of 7.50, 11 rotatable bonds, 6 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (1-aminocyclopropyl)-[4-[4-[[5-chloro-4-[[5-[[2-(2,5-dimethyl-4-piperidin-4-ylanilino)-4-methylpyrimidin-5-yl]methyl]-1H-pyrazol-3-yl]amino]pyrimidin-2-yl]amino]-5-fluoro-2-methylphenyl]piperidin-1-yl]methanone is sourced from PubChem (CID 91207782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).