4-[5-(2-chlorophenyl)-1H-pyrazol-4-yl]-N-[4-[[(2,2,6,6-tetramethylpiperidin-4-yl)amino]methyl]phenyl]pyrimidin-2-amine

C29H34ClN7 — CID 91440731

IUPAC4-[5-(2-chlorophenyl)-1H-pyrazol-4-yl]-N-[4-[[(2,2,6,6-tetramethylpiperidin-4-yl)amino]methyl]phenyl]pyrimidin-2-amine
SMILESCC1(C)CC(NCc2ccc(Nc3nccc(-c4cn[nH]c4-c4ccccc4Cl)n3)cc2)CC(C)(C)N1
InChIInChI=1S/C29H34ClN7/c1-28(2)15-21(16-29(3,4)37-28)32-17-19-9-11-20(12-10-19)34-27-31-14-13-25(35-27)23-18-33-36-26(23)22-7-5-6-8-24(22)30/h5-14,18,21,32,37H,15-17H2,1-4H3,(H,33,36)(H,31,34,35)
InChIKeyQXEWFRRBRZYZKN-UHFFFAOYSA-N
MW516.09 g/mol
LogP6.33
Rot. Bonds7

About 4-[5-(2-chlorophenyl)-1H-pyrazol-4-yl]-N-[4-[[(2,2,6,6-tetramethylpiperidin-4-yl)amino]methyl]phenyl]pyrimidin-2-amine

4-[5-(2-chlorophenyl)-1H-pyrazol-4-yl]-N-[4-[[(2,2,6,6-tetramethylpiperidin-4-yl)amino]methyl]phenyl]pyrimidin-2-amine (PubChem CID 91440731) has the molecular formula C29H34ClN7 and a molecular weight of 516.09 g/mol. Its IUPAC name is 4-[5-(2-chlorophenyl)-1H-pyrazol-4-yl]-N-[4-[[(2,2,6,6-tetramethylpiperidin-4-yl)amino]methyl]phenyl]pyrimidin-2-amine.

Molecular Properties

Compound Name4-[5-(2-chlorophenyl)-1H-pyrazol-4-yl]-N-[4-[[(2,2,6,6-tetramethylpiperidin-4-yl)amino]methyl]phenyl]pyrimidin-2-amine
PubChem CID91440731
Molecular FormulaC29H34ClN7
Molecular Weight516.09 g/mol
Exact Mass515.26
IUPAC Name4-[5-(2-chlorophenyl)-1H-pyrazol-4-yl]-N-[4-[[(2,2,6,6-tetramethylpiperidin-4-yl)amino]methyl]phenyl]pyrimidin-2-amine
SMILESCC1(C)CC(NCc2ccc(Nc3nccc(-c4cn[nH]c4-c4ccccc4Cl)n3)cc2)CC(C)(C)N1
InChIInChI=1S/C29H34ClN7/c1-28(2)15-21(16-29(3,4)37-28)32-17-19-9-11-20(12-10-19)34-27-31-14-13-25(35-27)23-18-33-36-26(23)22-7-5-6-8-24(22)30/h5-14,18,21,32,37H,15-17H2,1-4H3,(H,33,36)(H,31,34,35)
InChIKeyQXEWFRRBRZYZKN-UHFFFAOYSA-N
XLogP6.33
TPSA90.55 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500516.09
LogP ≤ 56.33
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Related Compounds

4-[5-(4-chlorophenyl)-1H-pyrazol-4-yl]-N-[4-[(4-ethylpiperazin-1-yl)methyl]phenyl]pyrimidin-2-amine
CID 10457588
4-[5-(4-methylphenyl)-1H-pyrazol-4-yl]-N-[4-(piperazin-1-ylmethyl)phenyl]pyrimidin-2-amine
CID 141081137
N-[4-(4-methylpiperazin-1-yl)phenyl]-4-(5-phenyl-1H-pyrazol-4-yl)pyrimidin-2-amine
CID 141081134
4-[[4-[5-(4-chlorophenyl)-1H-pyrazol-4-yl]pyrimidin-2-yl]amino]benzonitrile
CID 68568004
4-[5-(4-chlorophenyl)-1H-pyrazol-4-yl]-N-[4-(4-methylpiperazin-1-yl)phenyl]pyrimidin-2-amine
CID 10456191
4-[5-(2,4-dichlorophenyl)-1H-pyrazol-4-yl]-N-(3,4,5-trimethoxyphenyl)pyrimidin-2-amine
CID 58641651
N-[4-[2-(dimethylamino)ethoxy]phenyl]-4-[5-(4-ethylphenyl)-1H-pyrazol-4-yl]pyrimidin-2-amine
CID 10365285
N-[4-[1-(2-methoxyethyl)piperidin-4-yl]phenyl]-4-(5-pyridin-3-yl-1H-pyrazol-4-yl)pyrimidin-2-amine
CID 142395558
1-N-[4-[5-(4-chlorophenyl)-1H-pyrazol-4-yl]pyrimidin-2-yl]-3-N,3-N-dimethylbenzene-1,3-diamine
CID 68566343
N-(4-chlorophenyl)-4-[(4S)-2,2,4,7-tetramethyl-3,4-dihydro-1H-quinolin-6-yl]pyrimidin-2-amine
CID 125461812
N-(4-chlorophenyl)-4-(2,2,4,7-tetramethyl-3,4-dihydro-1H-quinolin-6-yl)pyrimidin-2-amine
CID 122714408
4-N-[(4-methylphenyl)methyl]-2-N-(2,2,6,6-tetramethylpiperidin-4-yl)pyrimidine-2,4-diamine
CID 155547127

Frequently Asked Questions

What is the IUPAC name of 4-[5-(2-chlorophenyl)-1H-pyrazol-4-yl]-N-[4-[[(2,2,6,6-tetramethylpiperidin-4-yl)amino]methyl]phenyl]pyrimidin-2-amine?
The IUPAC name of 4-[5-(2-chlorophenyl)-1H-pyrazol-4-yl]-N-[4-[[(2,2,6,6-tetramethylpiperidin-4-yl)amino]methyl]phenyl]pyrimidin-2-amine (CID 91440731) is 4-[5-(2-chlorophenyl)-1H-pyrazol-4-yl]-N-[4-[[(2,2,6,6-tetramethylpiperidin-4-yl)amino]methyl]phenyl]pyrimidin-2-amine.
What is the SMILES notation for 4-[5-(2-chlorophenyl)-1H-pyrazol-4-yl]-N-[4-[[(2,2,6,6-tetramethylpiperidin-4-yl)amino]methyl]phenyl]pyrimidin-2-amine?
The canonical SMILES for 4-[5-(2-chlorophenyl)-1H-pyrazol-4-yl]-N-[4-[[(2,2,6,6-tetramethylpiperidin-4-yl)amino]methyl]phenyl]pyrimidin-2-amine is CC1(C)CC(NCc2ccc(Nc3nccc(-c4cn[nH]c4-c4ccccc4Cl)n3)cc2)CC(C)(C)N1.
What is the InChIKey of 4-[5-(2-chlorophenyl)-1H-pyrazol-4-yl]-N-[4-[[(2,2,6,6-tetramethylpiperidin-4-yl)amino]methyl]phenyl]pyrimidin-2-amine?
The InChIKey is QXEWFRRBRZYZKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H34ClN7/c1-28(2)15-21(16-29(3,4)37-28)32-17-19-9-11-20(12-10-19)34-27-31-14-13-25(35-27)23-18-33-36-26(23)22-7-5-6-8-24(22)30/h5-14,18,21,32,37H,15-17H2,1-4H3,(H,33,36)(H,31,34,35).
What are the key properties of 4-[5-(2-chlorophenyl)-1H-pyrazol-4-yl]-N-[4-[[(2,2,6,6-tetramethylpiperidin-4-yl)amino]methyl]phenyl]pyrimidin-2-amine?
4-[5-(2-chlorophenyl)-1H-pyrazol-4-yl]-N-[4-[[(2,2,6,6-tetramethylpiperidin-4-yl)amino]methyl]phenyl]pyrimidin-2-amine has a molecular weight of 516.09 g/mol, XLogP of 6.33, 7 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-(2-chlorophenyl)-1H-pyrazol-4-yl]-N-[4-[[(2,2,6,6-tetramethylpiperidin-4-yl)amino]methyl]phenyl]pyrimidin-2-amine is sourced from PubChem (CID 91440731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).