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

C29H35ClFN7O — CID 169052134

IUPACN-[4-[3-[(5-amino-6-chloropyrimidin-4-yl)amino]-4-(3,4-dimethylpiperazin-1-yl)-2-fluorophenyl]phenyl]cyclohexanecarboxamide
SMILESCC1CN(c2ccc(-c3ccc(NC(=O)C4CCCCC4)cc3)c(F)c2Nc2ncnc(Cl)c2N)CCN1C
InChIInChI=1S/C29H35ClFN7O/c1-18-16-38(15-14-37(18)2)23-13-12-22(24(31)26(23)36-28-25(32)27(30)33-17-34-28)19-8-10-21(11-9-19)35-29(39)20-6-4-3-5-7-20/h8-13,17-18,20H,3-7,14-16,32H2,1-2H3,(H,35,39)(H,33,34,36)
InChIKeyHHBKLCMIPSHKKM-UHFFFAOYSA-N
MW552.10 g/mol
LogP5.92
Rot. Bonds6

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

N-[4-[3-[(5-amino-6-chloropyrimidin-4-yl)amino]-4-(3,4-dimethylpiperazin-1-yl)-2-fluorophenyl]phenyl]cyclohexanecarboxamide (PubChem CID 169052134) has the molecular formula C29H35ClFN7O and a molecular weight of 552.10 g/mol. Its IUPAC name is N-[4-[3-[(5-amino-6-chloropyrimidin-4-yl)amino]-4-(3,4-dimethylpiperazin-1-yl)-2-fluorophenyl]phenyl]cyclohexanecarboxamide.

Molecular Properties

Compound NameN-[4-[3-[(5-amino-6-chloropyrimidin-4-yl)amino]-4-(3,4-dimethylpiperazin-1-yl)-2-fluorophenyl]phenyl]cyclohexanecarboxamide
PubChem CID169052134
Molecular FormulaC29H35ClFN7O
Molecular Weight552.10 g/mol
Exact Mass551.26
IUPAC NameN-[4-[3-[(5-amino-6-chloropyrimidin-4-yl)amino]-4-(3,4-dimethylpiperazin-1-yl)-2-fluorophenyl]phenyl]cyclohexanecarboxamide
SMILESCC1CN(c2ccc(-c3ccc(NC(=O)C4CCCCC4)cc3)c(F)c2Nc2ncnc(Cl)c2N)CCN1C
InChIInChI=1S/C29H35ClFN7O/c1-18-16-38(15-14-37(18)2)23-13-12-22(24(31)26(23)36-28-25(32)27(30)33-17-34-28)19-8-10-21(11-9-19)35-29(39)20-6-4-3-5-7-20/h8-13,17-18,20H,3-7,14-16,32H2,1-2H3,(H,35,39)(H,33,34,36)
InChIKeyHHBKLCMIPSHKKM-UHFFFAOYSA-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-[5-[(5-amino-6-chloropyrimidin-4-yl)amino]-4-[(3S)-3,4-dimethylpiperazin-1-yl]-2-fluorophenyl]phenyl]cyclohexanecarboxamide
CID 169052018
[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
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
N-[3-bromo-6-[(3S)-3,4-dimethylpiperazin-1-yl]-2-fluorophenyl]-6-chloro-5-nitropyrimidin-4-amine
CID 169052129
(3R)-N-(4-methylphenyl)-1-[5-(4-methylphenyl)pyrimidin-2-yl]piperidine-3-carboxamide
CID 95085613
(3S)-N-(4-methylphenyl)-1-[5-(4-methylphenyl)pyrimidin-2-yl]piperidine-3-carboxamide
CID 95085612
N-(3-chloro-4-fluorophenyl)-1-(6-phenylpyrimidin-4-yl)piperidine-3-carboxamide
CID 90519239
N-[4-[4-(cyclohexanecarbonyl)piperazin-1-yl]phenyl]cyclobutanecarboxamide
CID 1055992
N-(4-pyrrolidin-1-ylphenyl)cyclobutanecarboxamide
CID 41491961
N-[6-(3-methylpiperidin-1-yl)-3-pyridinyl]cyclobutanecarboxamide
CID 113015663
6-chloro-4-N-(2,3,4,5,6-pentafluorophenyl)pyrimidine-4,5-diamine
CID 115564038
N-(4-chlorophenyl)-1-(7,8,9,10-tetrahydro-6H-purino[9,8-a]azepin-4-yl)piperidine-3-carboxamide
CID 20912300

Frequently Asked Questions

What is the IUPAC name of N-[4-[3-[(5-amino-6-chloropyrimidin-4-yl)amino]-4-(3,4-dimethylpiperazin-1-yl)-2-fluorophenyl]phenyl]cyclohexanecarboxamide?
The IUPAC name of N-[4-[3-[(5-amino-6-chloropyrimidin-4-yl)amino]-4-(3,4-dimethylpiperazin-1-yl)-2-fluorophenyl]phenyl]cyclohexanecarboxamide (CID 169052134) is N-[4-[3-[(5-amino-6-chloropyrimidin-4-yl)amino]-4-(3,4-dimethylpiperazin-1-yl)-2-fluorophenyl]phenyl]cyclohexanecarboxamide.
What is the SMILES notation for N-[4-[3-[(5-amino-6-chloropyrimidin-4-yl)amino]-4-(3,4-dimethylpiperazin-1-yl)-2-fluorophenyl]phenyl]cyclohexanecarboxamide?
The canonical SMILES for N-[4-[3-[(5-amino-6-chloropyrimidin-4-yl)amino]-4-(3,4-dimethylpiperazin-1-yl)-2-fluorophenyl]phenyl]cyclohexanecarboxamide is CC1CN(c2ccc(-c3ccc(NC(=O)C4CCCCC4)cc3)c(F)c2Nc2ncnc(Cl)c2N)CCN1C.
What is the InChIKey of N-[4-[3-[(5-amino-6-chloropyrimidin-4-yl)amino]-4-(3,4-dimethylpiperazin-1-yl)-2-fluorophenyl]phenyl]cyclohexanecarboxamide?
The InChIKey is HHBKLCMIPSHKKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H35ClFN7O/c1-18-16-38(15-14-37(18)2)23-13-12-22(24(31)26(23)36-28-25(32)27(30)33-17-34-28)19-8-10-21(11-9-19)35-29(39)20-6-4-3-5-7-20/h8-13,17-18,20H,3-7,14-16,32H2,1-2H3,(H,35,39)(H,33,34,36).
What are the key properties of N-[4-[3-[(5-amino-6-chloropyrimidin-4-yl)amino]-4-(3,4-dimethylpiperazin-1-yl)-2-fluorophenyl]phenyl]cyclohexanecarboxamide?
N-[4-[3-[(5-amino-6-chloropyrimidin-4-yl)amino]-4-(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-[3-[(5-amino-6-chloropyrimidin-4-yl)amino]-4-(3,4-dimethylpiperazin-1-yl)-2-fluorophenyl]phenyl]cyclohexanecarboxamide is sourced from PubChem (CID 169052134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).