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

C26H32ClFN8O — CID 77483996

IUPAC[4-[4-[[5-chloro-4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]-5-fluoro-2-methylphenyl]piperidin-1-yl]-(2-methylpyrrolidin-2-yl)methanone
SMILESCc1cc(Nc2nc(Nc3cc(C)c(C4CCN(C(=O)C5(C)CCCN5)CC4)cc3F)ncc2Cl)n[nH]1
InChIInChI=1S/C26H32ClFN8O/c1-15-11-21(31-25-29-14-19(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(3)7-4-8-30-26/h11-14,17,30H,4-10H2,1-3H3,(H3,29,31,32,33,34,35)
InChIKeyFKKHFBLVGNKMLZ-UHFFFAOYSA-N
MW527.05 g/mol
LogP4.94
Rot. Bonds6

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

[4-[4-[[5-chloro-4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]-5-fluoro-2-methylphenyl]piperidin-1-yl]-(2-methylpyrrolidin-2-yl)methanone (PubChem CID 77483996) 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]-(2-methylpyrrolidin-2-yl)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]-(2-methylpyrrolidin-2-yl)methanone
PubChem CID77483996
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]-(2-methylpyrrolidin-2-yl)methanone
SMILESCc1cc(Nc2nc(Nc3cc(C)c(C4CCN(C(=O)C5(C)CCCN5)CC4)cc3F)ncc2Cl)n[nH]1
InChIInChI=1S/C26H32ClFN8O/c1-15-11-21(31-25-29-14-19(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(3)7-4-8-30-26/h11-14,17,30H,4-10H2,1-3H3,(H3,29,31,32,33,34,35)
InChIKeyFKKHFBLVGNKMLZ-UHFFFAOYSA-N
XLogP4.94
TPSA110.86 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds6
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]-(2-methylpyrrolidin-2-yl)methanone with MolForge

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Launch Full Analysis

Related Compounds

2-(aminomethyl)-3-[4-[4-[[5-chloro-4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]-5-fluoro-2-methylphenyl]piperidin-1-yl]-3-oxopropanal
CID 89112726
4-[4-[[5-chloro-4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]-5-fluoro-2-methylphenyl]cyclohexan-1-ol
CID 44621649
ethyl 4-[4-[[5-chloro-4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]-2,5-dimethylphenyl]piperidine-1-carboxylate
CID 44612615
2-[4-[4-[[5-chloro-4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]-5-fluoro-2-methylphenyl]piperidin-1-yl]propane-1-sulfinic acid
CID 155671589
5-chloro-2-N-[2-fluoro-5-methyl-4-[1-(pyridin-2-ylmethyl)piperidin-4-yl]phenyl]-4-N-(5-methyl-1H-pyrazol-3-yl)pyrimidine-2,4-diamine
CID 58254950
5-chloro-2-N-[2-fluoro-4-[1-hydroxy-1-(oxan-4-yl)piperidin-1-ium-4-yl]-5-methylphenyl]-4-N-(5-methyl-1H-pyrazol-3-yl)pyrimidine-2,4-diamine
CID 153148509
5-chloro-2-N-[4-[1-[(2,2-difluorocyclopropyl)methyl]piperidin-4-yl]-2,5-dimethylphenyl]-4-N-(5-methyl-1H-pyrazol-3-yl)pyrimidine-2,4-diamine
CID 58255081
5-chloro-2-N-[2,5-dimethyl-4-[1-(6-methylpyridazin-3-yl)piperidin-4-yl]phenyl]-4-N-(5-methyl-1H-pyrazol-3-yl)pyrimidine-2,4-diamine
CID 90867539
1-[4-[2,5-dichloro-4-[[5-chloro-4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]phenyl]piperidin-1-yl]-2-(dimethylamino)ethanone
CID 58255128
5-chloro-2-N-[2,5-dimethyl-4-[1-(pyridin-4-ylmethyl)piperidin-4-yl]phenyl]-4-N-(5-methyl-1H-pyrazol-3-yl)pyrimidine-2,4-diamine
CID 58255001
2-(azetidin-1-yl)-1-[4-[4-[[5-chloro-4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]methyl]-5-fluoro-2-methylphenyl]piperidin-1-yl]ethanone
CID 58255085
5-chloro-2-N-[4-(4-ethylpiperidin-1-yl)-2-fluoro-5-methylphenyl]-4-N-(5-methyl-1H-pyrazol-3-yl)pyrimidine-2,4-diamine
CID 152557279

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]-(2-methylpyrrolidin-2-yl)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]-(2-methylpyrrolidin-2-yl)methanone (CID 77483996) is [4-[4-[[5-chloro-4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]-5-fluoro-2-methylphenyl]piperidin-1-yl]-(2-methylpyrrolidin-2-yl)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]-(2-methylpyrrolidin-2-yl)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]-(2-methylpyrrolidin-2-yl)methanone is Cc1cc(Nc2nc(Nc3cc(C)c(C4CCN(C(=O)C5(C)CCCN5)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]-(2-methylpyrrolidin-2-yl)methanone?
The InChIKey is FKKHFBLVGNKMLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H32ClFN8O/c1-15-11-21(31-25-29-14-19(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(3)7-4-8-30-26/h11-14,17,30H,4-10H2,1-3H3,(H3,29,31,32,33,34,35).
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]-(2-methylpyrrolidin-2-yl)methanone?
[4-[4-[[5-chloro-4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]-5-fluoro-2-methylphenyl]piperidin-1-yl]-(2-methylpyrrolidin-2-yl)methanone has a molecular weight of 527.05 g/mol, XLogP of 4.94, 6 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]-(2-methylpyrrolidin-2-yl)methanone is sourced from PubChem (CID 77483996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).