N-[4-[5-[(5-amino-6-chloropyrimidin-4-yl)amino]-4-[(3S)-3,4-dimethylpiperazin-1-yl]-2-fluorophenyl]phenyl]cyclohexanecarboxamide

C29H35ClFN7O — CID 169052018

IUPACN-[4-[5-[(5-amino-6-chloropyrimidin-4-yl)amino]-4-[(3S)-3,4-dimethylpiperazin-1-yl]-2-fluorophenyl]phenyl]cyclohexanecarboxamide
SMILESC[C@H]1CN(c2cc(F)c(-c3ccc(NC(=O)C4CCCCC4)cc3)cc2Nc2ncnc(Cl)c2N)CCN1C
InChIInChI=1S/C29H35ClFN7O/c1-18-16-38(13-12-37(18)2)25-15-23(31)22(14-24(25)36-28-26(32)27(30)33-17-34-28)19-8-10-21(11-9-19)35-29(39)20-6-4-3-5-7-20/h8-11,14-15,17-18,20H,3-7,12-13,16,32H2,1-2H3,(H,35,39)(H,33,34,36)/t18-/m0/s1
InChIKeyMQSFXBOZTKUXPK-SFHVURJKSA-N
MW552.10 g/mol
LogP5.92
Rot. Bonds6

About N-[4-[5-[(5-amino-6-chloropyrimidin-4-yl)amino]-4-[(3S)-3,4-dimethylpiperazin-1-yl]-2-fluorophenyl]phenyl]cyclohexanecarboxamide

N-[4-[5-[(5-amino-6-chloropyrimidin-4-yl)amino]-4-[(3S)-3,4-dimethylpiperazin-1-yl]-2-fluorophenyl]phenyl]cyclohexanecarboxamide (PubChem CID 169052018) has the molecular formula C29H35ClFN7O and a molecular weight of 552.10 g/mol. Its IUPAC name is N-[4-[5-[(5-amino-6-chloropyrimidin-4-yl)amino]-4-[(3S)-3,4-dimethylpiperazin-1-yl]-2-fluorophenyl]phenyl]cyclohexanecarboxamide.

Molecular Properties

Compound NameN-[4-[5-[(5-amino-6-chloropyrimidin-4-yl)amino]-4-[(3S)-3,4-dimethylpiperazin-1-yl]-2-fluorophenyl]phenyl]cyclohexanecarboxamide
PubChem CID169052018
Molecular FormulaC29H35ClFN7O
Molecular Weight552.10 g/mol
Exact Mass551.26
IUPAC NameN-[4-[5-[(5-amino-6-chloropyrimidin-4-yl)amino]-4-[(3S)-3,4-dimethylpiperazin-1-yl]-2-fluorophenyl]phenyl]cyclohexanecarboxamide
SMILESC[C@H]1CN(c2cc(F)c(-c3ccc(NC(=O)C4CCCCC4)cc3)cc2Nc2ncnc(Cl)c2N)CCN1C
InChIInChI=1S/C29H35ClFN7O/c1-18-16-38(13-12-37(18)2)25-15-23(31)22(14-24(25)36-28-26(32)27(30)33-17-34-28)19-8-10-21(11-9-19)35-29(39)20-6-4-3-5-7-20/h8-11,14-15,17-18,20H,3-7,12-13,16,32H2,1-2H3,(H,35,39)(H,33,34,36)/t18-/m0/s1
InChIKeyMQSFXBOZTKUXPK-SFHVURJKSA-N
XLogP5.92
TPSA99.41 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500552.10
LogP ≤ 55.92
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Related Compounds

N-[4-[3-[(5-amino-6-chloropyrimidin-4-yl)amino]-4-(3,4-dimethylpiperazin-1-yl)-2-fluorophenyl]phenyl]cyclohexanecarboxamide
CID 169052134
6-chloro-4-N-[2-[(3S)-3,4-dimethylpiperazin-1-yl]-4-fluoro-5-[4-[(2R)-2-methylmorpholin-4-yl]phenyl]phenyl]pyrimidine-4,5-diamine
CID 169052177
[4-[3-[(5-amino-6-chloropyrimidin-4-yl)amino]-2,6-difluoro-4-[(3S,5R)-3,4,5-trimethylpiperazin-1-yl]phenyl]phenyl]-(2-methylpiperidin-1-yl)methanone
CID 169052231
2,3-dichloro-N-[2-(3,4-dimethylpiperazin-1-yl)-4-fluoro-5-(2-morpholin-4-ylpyrimidin-5-yl)phenyl]benzamide
CID 138542266
N-[2-[(3R)-3,4-dimethylpiperazin-1-yl]-4-fluoro-5-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]phenyl]-4-fluoro-2-(trifluoromethyl)benzamide
CID 137376767
N-(3-chloro-4-fluorophenyl)-1-(6-phenylpyrimidin-4-yl)piperidine-3-carboxamide
CID 90519239
6-chloro-4-N-[3-[4-[[cyclohexyl(ethyl)amino]methyl]-2-fluorophenyl]-2-methyl-6-(4-methylpiperazin-1-yl)phenyl]pyrimidine-4,5-diamine
CID 169052055
6-amino-4-chloro-N-[5-[4-[cyclohexyl(methyl)amino]triazol-1-yl]-2-[(3R)-3,4-dimethylpiperazin-1-yl]-4-fluorophenyl]-5-methylpyridine-3-carboxamide
CID 169052389
N-[2-[(3S)-3,4-dimethylpiperazin-1-yl]-4-fluoro-5-(2-morpholin-4-ylpyrimidin-5-yl)phenyl]-1H-pyrazole-5-carboxamide
CID 138551329
N-[2-[(3S)-3,4-dimethylpiperazin-1-yl]-4-fluoro-5-(2-morpholin-4-ylpyrimidin-5-yl)phenyl]-4-fluoro-3,5-dimethylbenzamide
CID 138551314
N-[5-[6-(cyclopropylmethoxy)-3-pyridinyl]-2-[(3S)-3,4-dimethylpiperazin-1-yl]-4-fluorophenyl]-1-methyl-6-oxo-4-(trifluoromethyl)pyridine-3-carboxamide
CID 138542597
N-[5-chloro-2-(4-methylpiperazin-1-yl)phenyl]cyclohexanecarboxamide
CID 18082339

Frequently Asked Questions

What is the IUPAC name of N-[4-[5-[(5-amino-6-chloropyrimidin-4-yl)amino]-4-[(3S)-3,4-dimethylpiperazin-1-yl]-2-fluorophenyl]phenyl]cyclohexanecarboxamide?
The IUPAC name of N-[4-[5-[(5-amino-6-chloropyrimidin-4-yl)amino]-4-[(3S)-3,4-dimethylpiperazin-1-yl]-2-fluorophenyl]phenyl]cyclohexanecarboxamide (CID 169052018) is N-[4-[5-[(5-amino-6-chloropyrimidin-4-yl)amino]-4-[(3S)-3,4-dimethylpiperazin-1-yl]-2-fluorophenyl]phenyl]cyclohexanecarboxamide.
What is the SMILES notation for N-[4-[5-[(5-amino-6-chloropyrimidin-4-yl)amino]-4-[(3S)-3,4-dimethylpiperazin-1-yl]-2-fluorophenyl]phenyl]cyclohexanecarboxamide?
The canonical SMILES for N-[4-[5-[(5-amino-6-chloropyrimidin-4-yl)amino]-4-[(3S)-3,4-dimethylpiperazin-1-yl]-2-fluorophenyl]phenyl]cyclohexanecarboxamide is C[C@H]1CN(c2cc(F)c(-c3ccc(NC(=O)C4CCCCC4)cc3)cc2Nc2ncnc(Cl)c2N)CCN1C.
What is the InChIKey of N-[4-[5-[(5-amino-6-chloropyrimidin-4-yl)amino]-4-[(3S)-3,4-dimethylpiperazin-1-yl]-2-fluorophenyl]phenyl]cyclohexanecarboxamide?
The InChIKey is MQSFXBOZTKUXPK-SFHVURJKSA-N. The full InChI is InChI=1S/C29H35ClFN7O/c1-18-16-38(13-12-37(18)2)25-15-23(31)22(14-24(25)36-28-26(32)27(30)33-17-34-28)19-8-10-21(11-9-19)35-29(39)20-6-4-3-5-7-20/h8-11,14-15,17-18,20H,3-7,12-13,16,32H2,1-2H3,(H,35,39)(H,33,34,36)/t18-/m0/s1.
What are the key properties of N-[4-[5-[(5-amino-6-chloropyrimidin-4-yl)amino]-4-[(3S)-3,4-dimethylpiperazin-1-yl]-2-fluorophenyl]phenyl]cyclohexanecarboxamide?
N-[4-[5-[(5-amino-6-chloropyrimidin-4-yl)amino]-4-[(3S)-3,4-dimethylpiperazin-1-yl]-2-fluorophenyl]phenyl]cyclohexanecarboxamide has a molecular weight of 552.10 g/mol, XLogP of 5.92, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[5-[(5-amino-6-chloropyrimidin-4-yl)amino]-4-[(3S)-3,4-dimethylpiperazin-1-yl]-2-fluorophenyl]phenyl]cyclohexanecarboxamide is sourced from PubChem (CID 169052018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).