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

C26H32ClFN8O — CID 44611218

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-(methylamino)cyclobutyl]methanone
SMILESCNC1(C(=O)N2CCC(c3cc(F)c(Nc4ncc(Cl)c(Nc5cc(C)[nH]n5)n4)cc3C)CC2)CCC1
InChIInChI=1S/C26H32ClFN8O/c1-15-11-21(31-25-30-14-19(27)23(33-25)32-22-12-16(2)34-35-22)20(28)13-18(15)17-5-9-36(10-6-17)24(37)26(29-3)7-4-8-26/h11-14,17,29H,4-10H2,1-3H3,(H3,30,31,32,33,34,35)
InChIKeySJAGIWCKRDVWMH-UHFFFAOYSA-N
MW527.05 g/mol
LogP4.94
Rot. Bonds7

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-(methylamino)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-(methylamino)cyclobutyl]methanone (PubChem CID 44611218) has the molecular formula C26H32ClFN8O and a molecular weight of 527.05 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-(methylamino)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-(methylamino)cyclobutyl]methanone
PubChem CID44611218
Molecular FormulaC26H32ClFN8O
Molecular Weight527.05 g/mol
Exact Mass526.24
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-(methylamino)cyclobutyl]methanone
SMILESCNC1(C(=O)N2CCC(c3cc(F)c(Nc4ncc(Cl)c(Nc5cc(C)[nH]n5)n4)cc3C)CC2)CCC1
InChIInChI=1S/C26H32ClFN8O/c1-15-11-21(31-25-30-14-19(27)23(33-25)32-22-12-16(2)34-35-22)20(28)13-18(15)17-5-9-36(10-6-17)24(37)26(29-3)7-4-8-26/h11-14,17,29H,4-10H2,1-3H3,(H3,30,31,32,33,34,35)
InChIKeySJAGIWCKRDVWMH-UHFFFAOYSA-N
XLogP4.94
TPSA110.86 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500527.05
LogP ≤ 54.94
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-(methylamino)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-(methylamino)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-(methylamino)cyclobutyl]methanone (CID 44611218) 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-(methylamino)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-(methylamino)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-(methylamino)cyclobutyl]methanone is CNC1(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-(methylamino)cyclobutyl]methanone?
The InChIKey is SJAGIWCKRDVWMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H32ClFN8O/c1-15-11-21(31-25-30-14-19(27)23(33-25)32-22-12-16(2)34-35-22)20(28)13-18(15)17-5-9-36(10-6-17)24(37)26(29-3)7-4-8-26/h11-14,17,29H,4-10H2,1-3H3,(H3,30,31,32,33,34,35).
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-(methylamino)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-(methylamino)cyclobutyl]methanone has a molecular weight of 527.05 g/mol, XLogP of 4.94, 7 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-(methylamino)cyclobutyl]methanone is sourced from PubChem (CID 44611218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).