[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

IUPAC[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
SMILESCCNC1(C(=O)N2CCC(c3cc(F)c(Nc4ncc(Cl)c(Nc5cc(C)[nH]n5)n4)cc3C)CC2)CCC1
InChIInChI=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)
InChIKeyZVHOJOWAAWDVPV-UHFFFAOYSA-N
MW541.08 g/mol
LogP5.33
Rot. Bonds8

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 CID44611216
Molecular FormulaC27H34ClFN8O
Molecular Weight541.08 g/mol
Exact Mass540.25
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
SMILESCCNC1(C(=O)N2CCC(c3cc(F)c(Nc4ncc(Cl)c(Nc5cc(C)[nH]n5)n4)cc3C)CC2)CCC1
InChIInChI=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)
InChIKeyZVHOJOWAAWDVPV-UHFFFAOYSA-N
XLogP5.33
TPSA110.86 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500541.08
LogP ≤ 55.33
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Analyze [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 with MolForge

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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).