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

C27H34ClFN8O — CID 44611216

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

[4-[4-[[5-chloro-4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]-5-fluoro-2-methylphenyl]piperidin-1-yl]-[1-(ethylamino)cyclobutyl]methanone (PubChem CID 44611216) has the molecular formula C27H34ClFN8O and a molecular weight of 541.08 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]-[1-(ethylamino)cyclobutyl]methanone.

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]-[1-(ethylamino)cyclobutyl]methanone
• PubChem CID: 44611216
• Molecular Formula: C27H34ClFN8O
• Molecular Weight: 541.08 g/mol
• Exact Mass: 540.25
• 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]-[1-(ethylamino)cyclobutyl]methanone
• SMILES: CCNC1(C(=O)N2CCC(c3cc(F)c(Nc4ncc(Cl)c(Nc5cc(C)[nH]n5)n4)cc3C)CC2)CCC1
• InChI: InChI=1S/C27H34ClFN8O/c1-4-31-27(8-5-9-27)25(38)37-10-6-18(7-11-37)19-14-21(29)22(12-16(19)2)32-26-30-15-20(28)24(34-26)33-23-13-17(3)35-36-23/h12-15,18,31H,4-11H2,1-3H3,(H3,30,32,33,34,35,36)
• InChIKey: ZVHOJOWAAWDVPV-UHFFFAOYSA-N
• XLogP: 5.33
• TPSA: 110.86 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	541.08
LogP ≤ 5	5.33
H-Bond Donors ≤ 5	4
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]-[1-(ethylamino)cyclobutyl]methanone?

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]-[1-(ethylamino)cyclobutyl]methanone (CID 44611216) is [4-[4-[[5-chloro-4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]-5-fluoro-2-methylphenyl]piperidin-1-yl]-[1-(ethylamino)cyclobutyl]methanone.

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]-[1-(ethylamino)cyclobutyl]methanone?

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]-[1-(ethylamino)cyclobutyl]methanone is CCNC1(C(=O)N2CCC(c3cc(F)c(Nc4ncc(Cl)c(Nc5cc(C)[nH]n5)n4)cc3C)CC2)CCC1.

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]-[1-(ethylamino)cyclobutyl]methanone?

The InChIKey is ZVHOJOWAAWDVPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H34ClFN8O/c1-4-31-27(8-5-9-27)25(38)37-10-6-18(7-11-37)19-14-21(29)22(12-16(19)2)32-26-30-15-20(28)24(34-26)33-23-13-17(3)35-36-23/h12-15,18,31H,4-11H2,1-3H3,(H3,30,32,33,34,35,36).

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]-[1-(ethylamino)cyclobutyl]methanone?

[4-[4-[[5-chloro-4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]-5-fluoro-2-methylphenyl]piperidin-1-yl]-[1-(ethylamino)cyclobutyl]methanone has a molecular weight of 541.08 g/mol, XLogP of 5.33, 8 rotatable bonds, 4 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]-[1-(ethylamino)cyclobutyl]methanone is sourced from PubChem (CID 44611216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).