6-chloro-4-N-[3-[4-[[cyclohexyl(ethyl)amino]methyl]-2-fluorophenyl]-2-methyl-6-(4-methylpiperazin-1-yl)phenyl]pyrimidine-4,5-diamine

C31H41ClFN7 — CID 169052055

IUPAC6-chloro-4-N-[3-[4-[[cyclohexyl(ethyl)amino]methyl]-2-fluorophenyl]-2-methyl-6-(4-methylpiperazin-1-yl)phenyl]pyrimidine-4,5-diamine
SMILESCCN(Cc1ccc(-c2ccc(N3CCN(C)CC3)c(Nc3ncnc(Cl)c3N)c2C)c(F)c1)C1CCCCC1
InChIInChI=1S/C31H41ClFN7/c1-4-39(23-8-6-5-7-9-23)19-22-10-11-25(26(33)18-22)24-12-13-27(40-16-14-38(3)15-17-40)29(21(24)2)37-31-28(34)30(32)35-20-36-31/h10-13,18,20,23H,4-9,14-17,19,34H2,1-3H3,(H,35,36,37)
InChIKeyYVBDEQWYSRJZRV-UHFFFAOYSA-N
MW566.17 g/mol
LogP6.48
Rot. Bonds8

About 6-chloro-4-N-[3-[4-[[cyclohexyl(ethyl)amino]methyl]-2-fluorophenyl]-2-methyl-6-(4-methylpiperazin-1-yl)phenyl]pyrimidine-4,5-diamine

6-chloro-4-N-[3-[4-[[cyclohexyl(ethyl)amino]methyl]-2-fluorophenyl]-2-methyl-6-(4-methylpiperazin-1-yl)phenyl]pyrimidine-4,5-diamine (PubChem CID 169052055) has the molecular formula C31H41ClFN7 and a molecular weight of 566.17 g/mol. Its IUPAC name is 6-chloro-4-N-[3-[4-[[cyclohexyl(ethyl)amino]methyl]-2-fluorophenyl]-2-methyl-6-(4-methylpiperazin-1-yl)phenyl]pyrimidine-4,5-diamine.

Molecular Properties

Compound Name6-chloro-4-N-[3-[4-[[cyclohexyl(ethyl)amino]methyl]-2-fluorophenyl]-2-methyl-6-(4-methylpiperazin-1-yl)phenyl]pyrimidine-4,5-diamine
PubChem CID169052055
Molecular FormulaC31H41ClFN7
Molecular Weight566.17 g/mol
Exact Mass565.31
IUPAC Name6-chloro-4-N-[3-[4-[[cyclohexyl(ethyl)amino]methyl]-2-fluorophenyl]-2-methyl-6-(4-methylpiperazin-1-yl)phenyl]pyrimidine-4,5-diamine
SMILESCCN(Cc1ccc(-c2ccc(N3CCN(C)CC3)c(Nc3ncnc(Cl)c3N)c2C)c(F)c1)C1CCCCC1
InChIInChI=1S/C31H41ClFN7/c1-4-39(23-8-6-5-7-9-23)19-22-10-11-25(26(33)18-22)24-12-13-27(40-16-14-38(3)15-17-40)29(21(24)2)37-31-28(34)30(32)35-20-36-31/h10-13,18,20,23H,4-9,14-17,19,34H2,1-3H3,(H,35,36,37)
InChIKeyYVBDEQWYSRJZRV-UHFFFAOYSA-N
XLogP6.48
TPSA73.55 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500566.17
LogP ≤ 56.48
H-Bond Donors ≤ 52
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-[3-[2-(diethylamino)pyrimidin-5-yl]-2,4-difluoro-6-(4-propan-2-ylpiperazin-1-yl)phenyl]pyrimidine-4,5-diamine
CID 169052160
N-[[3-(aminomethyl)-4-fluorophenyl]methyl]-N-ethylcyclohexanamine
CID 107878018
N-[4-[5-[(5-amino-6-chloropyrimidin-4-yl)amino]-4-[(3S)-3,4-dimethylpiperazin-1-yl]-2-fluorophenyl]phenyl]cyclohexanecarboxamide
CID 169052018
N-[(4-aminophenyl)methyl]-N-ethylcycloheptanamine
CID 82929453
6-chloro-4-N-(3-fluoro-2-methylphenyl)pyrimidine-4,5-diamine
CID 63022392
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-N-(3-chloro-4-fluorophenyl)-6-(4-methylpiperazin-1-yl)pyrimidine-4,5-diamine
CID 19138286
4-[[cyclopentyl(ethyl)amino]methyl]-N-propylpyridin-2-amine
CID 55075363
4-N-(2,5-difluorophenyl)-6-(4-methylpiperazin-1-yl)pyrimidine-4,5-diamine
CID 19138304
[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
4-N-[(3,4-difluorophenyl)methyl]-4-N-ethylcyclohexane-1,4-diamine
CID 79116008

Frequently Asked Questions

What is the IUPAC name of 6-chloro-4-N-[3-[4-[[cyclohexyl(ethyl)amino]methyl]-2-fluorophenyl]-2-methyl-6-(4-methylpiperazin-1-yl)phenyl]pyrimidine-4,5-diamine?
The IUPAC name of 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) is 6-chloro-4-N-[3-[4-[[cyclohexyl(ethyl)amino]methyl]-2-fluorophenyl]-2-methyl-6-(4-methylpiperazin-1-yl)phenyl]pyrimidine-4,5-diamine.
What is the SMILES notation for 6-chloro-4-N-[3-[4-[[cyclohexyl(ethyl)amino]methyl]-2-fluorophenyl]-2-methyl-6-(4-methylpiperazin-1-yl)phenyl]pyrimidine-4,5-diamine?
The canonical SMILES for 6-chloro-4-N-[3-[4-[[cyclohexyl(ethyl)amino]methyl]-2-fluorophenyl]-2-methyl-6-(4-methylpiperazin-1-yl)phenyl]pyrimidine-4,5-diamine is CCN(Cc1ccc(-c2ccc(N3CCN(C)CC3)c(Nc3ncnc(Cl)c3N)c2C)c(F)c1)C1CCCCC1.
What is the InChIKey of 6-chloro-4-N-[3-[4-[[cyclohexyl(ethyl)amino]methyl]-2-fluorophenyl]-2-methyl-6-(4-methylpiperazin-1-yl)phenyl]pyrimidine-4,5-diamine?
The InChIKey is YVBDEQWYSRJZRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H41ClFN7/c1-4-39(23-8-6-5-7-9-23)19-22-10-11-25(26(33)18-22)24-12-13-27(40-16-14-38(3)15-17-40)29(21(24)2)37-31-28(34)30(32)35-20-36-31/h10-13,18,20,23H,4-9,14-17,19,34H2,1-3H3,(H,35,36,37).
What are the key properties of 6-chloro-4-N-[3-[4-[[cyclohexyl(ethyl)amino]methyl]-2-fluorophenyl]-2-methyl-6-(4-methylpiperazin-1-yl)phenyl]pyrimidine-4,5-diamine?
6-chloro-4-N-[3-[4-[[cyclohexyl(ethyl)amino]methyl]-2-fluorophenyl]-2-methyl-6-(4-methylpiperazin-1-yl)phenyl]pyrimidine-4,5-diamine has a molecular weight of 566.17 g/mol, XLogP of 6.48, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-4-N-[3-[4-[[cyclohexyl(ethyl)amino]methyl]-2-fluorophenyl]-2-methyl-6-(4-methylpiperazin-1-yl)phenyl]pyrimidine-4,5-diamine is sourced from PubChem (CID 169052055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).