[4-[4-[[5-chloro-4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]-5-fluoro-2-methylphenyl]piperidin-1-yl]-morpholin-4-ylmethanone

C25H30ClFN8O2 — CID 58255068

About [4-[4-[[5-chloro-4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]-5-fluoro-2-methylphenyl]piperidin-1-yl]-morpholin-4-ylmethanone

[4-[4-[[5-chloro-4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]-5-fluoro-2-methylphenyl]piperidin-1-yl]-morpholin-4-ylmethanone (PubChem CID 58255068) has the molecular formula C25H30ClFN8O2 and a molecular weight of 529.02 g/mol. Its IUPAC name is [4-[4-[[5-chloro-4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]-5-fluoro-2-methylphenyl]piperidin-1-yl]-morpholin-4-ylmethanone.

Molecular Properties

• Compound Name: [4-[4-[[5-chloro-4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]-5-fluoro-2-methylphenyl]piperidin-1-yl]-morpholin-4-ylmethanone
• PubChem CID: 58255068
• Molecular Formula: C25H30ClFN8O2
• Molecular Weight: 529.02 g/mol
• Exact Mass: 528.22
• IUPAC Name: [4-[4-[[5-chloro-4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]-5-fluoro-2-methylphenyl]piperidin-1-yl]-morpholin-4-ylmethanone
• SMILES: Cc1cc(Nc2nc(Nc3cc(C)c(C4CCN(C(=O)N5CCOCC5)CC4)cc3F)ncc2Cl)n[nH]1
• InChI: InChI=1S/C25H30ClFN8O2/c1-15-11-21(29-24-28-14-19(26)23(31-24)30-22-12-16(2)32-33-22)20(27)13-18(15)17-3-5-34(6-4-17)25(36)35-7-9-37-10-8-35/h11-14,17H,3-10H2,1-2H3,(H3,28,29,30,31,32,33)
• InChIKey: HKGZUOWSPQNVOM-UHFFFAOYSA-N
• XLogP: 4.73
• TPSA: 111.30 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	529.02
LogP ≤ 5	4.73
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of [4-[4-[[5-chloro-4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]-5-fluoro-2-methylphenyl]piperidin-1-yl]-morpholin-4-ylmethanone?

The IUPAC name of [4-[4-[[5-chloro-4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]-5-fluoro-2-methylphenyl]piperidin-1-yl]-morpholin-4-ylmethanone (CID 58255068) is [4-[4-[[5-chloro-4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]-5-fluoro-2-methylphenyl]piperidin-1-yl]-morpholin-4-ylmethanone.

What is the SMILES notation for [4-[4-[[5-chloro-4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]-5-fluoro-2-methylphenyl]piperidin-1-yl]-morpholin-4-ylmethanone?

The canonical SMILES for [4-[4-[[5-chloro-4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]-5-fluoro-2-methylphenyl]piperidin-1-yl]-morpholin-4-ylmethanone is Cc1cc(Nc2nc(Nc3cc(C)c(C4CCN(C(=O)N5CCOCC5)CC4)cc3F)ncc2Cl)n[nH]1.

What is the InChIKey of [4-[4-[[5-chloro-4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]-5-fluoro-2-methylphenyl]piperidin-1-yl]-morpholin-4-ylmethanone?

The InChIKey is HKGZUOWSPQNVOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30ClFN8O2/c1-15-11-21(29-24-28-14-19(26)23(31-24)30-22-12-16(2)32-33-22)20(27)13-18(15)17-3-5-34(6-4-17)25(36)35-7-9-37-10-8-35/h11-14,17H,3-10H2,1-2H3,(H3,28,29,30,31,32,33).

What are the key properties of [4-[4-[[5-chloro-4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]-5-fluoro-2-methylphenyl]piperidin-1-yl]-morpholin-4-ylmethanone?

[4-[4-[[5-chloro-4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]-5-fluoro-2-methylphenyl]piperidin-1-yl]-morpholin-4-ylmethanone has a molecular weight of 529.02 g/mol, XLogP of 4.73, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[4-[[5-chloro-4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]-5-fluoro-2-methylphenyl]piperidin-1-yl]-morpholin-4-ylmethanone is sourced from PubChem (CID 58255068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).