1-[4-[[4-[[4-[[(7-chloroquinolin-4-yl)amino]methyl]-2,4-dimethylhexan-2-yl]amino]-6-methylpyrimidin-2-yl]amino]pyrazol-1-yl]-2-methylpropan-2-ol

C30H41ClN8O — CID 123201206

IUPAC1-[4-[[4-[[4-[[(7-chloroquinolin-4-yl)amino]methyl]-2,4-dimethylhexan-2-yl]amino]-6-methylpyrimidin-2-yl]amino]pyrazol-1-yl]-2-methylpropan-2-ol
SMILESCCC(C)(CNc1ccnc2cc(Cl)ccc12)CC(C)(C)Nc1cc(C)nc(Nc2cnn(CC(C)(C)O)c2)n1
InChIInChI=1S/C30H41ClN8O/c1-8-30(7,18-33-24-11-12-32-25-14-21(31)9-10-23(24)25)17-28(3,4)38-26-13-20(2)35-27(37-26)36-22-15-34-39(16-22)19-29(5,6)40/h9-16,40H,8,17-19H2,1-7H3,(H,32,33)(H2,35,36,37,38)
InChIKeyCKRSFDUEWATWQE-UHFFFAOYSA-N
MW565.17 g/mol
LogP6.81
Rot. Bonds12

About 1-[4-[[4-[[4-[[(7-chloroquinolin-4-yl)amino]methyl]-2,4-dimethylhexan-2-yl]amino]-6-methylpyrimidin-2-yl]amino]pyrazol-1-yl]-2-methylpropan-2-ol

1-[4-[[4-[[4-[[(7-chloroquinolin-4-yl)amino]methyl]-2,4-dimethylhexan-2-yl]amino]-6-methylpyrimidin-2-yl]amino]pyrazol-1-yl]-2-methylpropan-2-ol (PubChem CID 123201206) has the molecular formula C30H41ClN8O and a molecular weight of 565.17 g/mol. Its IUPAC name is 1-[4-[[4-[[4-[[(7-chloroquinolin-4-yl)amino]methyl]-2,4-dimethylhexan-2-yl]amino]-6-methylpyrimidin-2-yl]amino]pyrazol-1-yl]-2-methylpropan-2-ol.

Molecular Properties

Compound Name1-[4-[[4-[[4-[[(7-chloroquinolin-4-yl)amino]methyl]-2,4-dimethylhexan-2-yl]amino]-6-methylpyrimidin-2-yl]amino]pyrazol-1-yl]-2-methylpropan-2-ol
PubChem CID123201206
Molecular FormulaC30H41ClN8O
Molecular Weight565.17 g/mol
Exact Mass564.31
IUPAC Name1-[4-[[4-[[4-[[(7-chloroquinolin-4-yl)amino]methyl]-2,4-dimethylhexan-2-yl]amino]-6-methylpyrimidin-2-yl]amino]pyrazol-1-yl]-2-methylpropan-2-ol
SMILESCCC(C)(CNc1ccnc2cc(Cl)ccc12)CC(C)(C)Nc1cc(C)nc(Nc2cnn(CC(C)(C)O)c2)n1
InChIInChI=1S/C30H41ClN8O/c1-8-30(7,18-33-24-11-12-32-25-14-21(31)9-10-23(24)25)17-28(3,4)38-26-13-20(2)35-27(37-26)36-22-15-34-39(16-22)19-29(5,6)40/h9-16,40H,8,17-19H2,1-7H3,(H,32,33)(H2,35,36,37,38)
InChIKeyCKRSFDUEWATWQE-UHFFFAOYSA-N
XLogP6.81
TPSA112.81 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds12
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500565.17
LogP ≤ 56.81
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Analyze 1-[4-[[4-[[4-[[(7-chloroquinolin-4-yl)amino]methyl]-2,4-dimethylhexan-2-yl]amino]-6-methylpyrimidin-2-yl]amino]pyrazol-1-yl]-2-methylpropan-2-ol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-[4-[6-Chloro-2-[(5-chloro-1-cyclopropylpyrazol-4-yl)amino]quinazolin-7-yl]piperazin-1-yl]-2-methylpropan-2-ol
CID 162748253
N'-(2-chloro-6-methylpyrimidin-4-yl)-N-(7-chloroquinolin-4-yl)ethane-1,2-diamine
CID 70682870
PI3K|A-IN-10
CID 153046650
2,4-diamino-6-[[(1S)-1-(6-chloro-1-pyridin-3-ylindazol-3-yl)propyl]amino]pyrimidine-5-carbonitrile
CID 153111991
US11312719, Example 110
CID 146650714
(2E)-N-[7-[(7-chloroquinolin-4-yl)amino]heptyl]-2-[(1,3,4-trimethylpyrazolo[5,4-b]pyridin-6-yl)hydrazinylidene]acetamide
CID 44393550
N5-(7-chloro-4-quinolyl)-N2-(2-pyrrolidin-1-ylethyl)pyridine-2,5-diamine
CID 62706335
N-(7-chloro-4-quinolyl)-N'-(4-pyrrolidin-1-ylpyrimidin-2-yl)propane-1,3-diamine
CID 76310686
7-chloro-N-[2-[2-chloro-6-(dimethylamino)purin-9-yl]ethyl]quinolin-4-amine
CID 137635475
7-chloro-N-[3-[2-chloro-6-(dimethylamino)purin-9-yl]propyl]quinolin-4-amine
CID 137637105
7-chloro-N-[3-[2-chloro-6-(diethylamino)purin-9-yl]propyl]quinolin-4-amine
CID 137649904
N-(7-chloroquinolin-4-yl)-N'-(6-methyl-2-pyrrolidin-1-ylpyrimidin-4-yl)-N'-(pyridin-2-ylmethyl)propane-1,3-diamine
CID 155515263

Frequently Asked Questions

What is the IUPAC name of 1-[4-[[4-[[4-[[(7-chloroquinolin-4-yl)amino]methyl]-2,4-dimethylhexan-2-yl]amino]-6-methylpyrimidin-2-yl]amino]pyrazol-1-yl]-2-methylpropan-2-ol?
The IUPAC name of 1-[4-[[4-[[4-[[(7-chloroquinolin-4-yl)amino]methyl]-2,4-dimethylhexan-2-yl]amino]-6-methylpyrimidin-2-yl]amino]pyrazol-1-yl]-2-methylpropan-2-ol (CID 123201206) is 1-[4-[[4-[[4-[[(7-chloroquinolin-4-yl)amino]methyl]-2,4-dimethylhexan-2-yl]amino]-6-methylpyrimidin-2-yl]amino]pyrazol-1-yl]-2-methylpropan-2-ol.
What is the SMILES notation for 1-[4-[[4-[[4-[[(7-chloroquinolin-4-yl)amino]methyl]-2,4-dimethylhexan-2-yl]amino]-6-methylpyrimidin-2-yl]amino]pyrazol-1-yl]-2-methylpropan-2-ol?
The canonical SMILES for 1-[4-[[4-[[4-[[(7-chloroquinolin-4-yl)amino]methyl]-2,4-dimethylhexan-2-yl]amino]-6-methylpyrimidin-2-yl]amino]pyrazol-1-yl]-2-methylpropan-2-ol is CCC(C)(CNc1ccnc2cc(Cl)ccc12)CC(C)(C)Nc1cc(C)nc(Nc2cnn(CC(C)(C)O)c2)n1.
What is the InChIKey of 1-[4-[[4-[[4-[[(7-chloroquinolin-4-yl)amino]methyl]-2,4-dimethylhexan-2-yl]amino]-6-methylpyrimidin-2-yl]amino]pyrazol-1-yl]-2-methylpropan-2-ol?
The InChIKey is CKRSFDUEWATWQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H41ClN8O/c1-8-30(7,18-33-24-11-12-32-25-14-21(31)9-10-23(24)25)17-28(3,4)38-26-13-20(2)35-27(37-26)36-22-15-34-39(16-22)19-29(5,6)40/h9-16,40H,8,17-19H2,1-7H3,(H,32,33)(H2,35,36,37,38).
What are the key properties of 1-[4-[[4-[[4-[[(7-chloroquinolin-4-yl)amino]methyl]-2,4-dimethylhexan-2-yl]amino]-6-methylpyrimidin-2-yl]amino]pyrazol-1-yl]-2-methylpropan-2-ol?
1-[4-[[4-[[4-[[(7-chloroquinolin-4-yl)amino]methyl]-2,4-dimethylhexan-2-yl]amino]-6-methylpyrimidin-2-yl]amino]pyrazol-1-yl]-2-methylpropan-2-ol has a molecular weight of 565.17 g/mol, XLogP of 6.81, 12 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[[4-[[4-[[(7-chloroquinolin-4-yl)amino]methyl]-2,4-dimethylhexan-2-yl]amino]-6-methylpyrimidin-2-yl]amino]pyrazol-1-yl]-2-methylpropan-2-ol is sourced from PubChem (CID 123201206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).