1-[3-chloro-4-[[4-[[5-[(7-chloroquinolin-4-yl)amino]-2,4,4-trimethylpentan-2-yl]amino]pyrimidin-2-yl]amino]pyrazol-1-yl]-2-methylpropan-2-ol

C28H36Cl2N8O — CID 123333192

IUPAC1-[3-chloro-4-[[4-[[5-[(7-chloroquinolin-4-yl)amino]-2,4,4-trimethylpentan-2-yl]amino]pyrimidin-2-yl]amino]pyrazol-1-yl]-2-methylpropan-2-ol
SMILESCC(C)(O)Cn1cc(Nc2nccc(NC(C)(C)CC(C)(C)CNc3ccnc4cc(Cl)ccc34)n2)c(Cl)n1
InChIInChI=1S/C28H36Cl2N8O/c1-26(2,16-33-20-9-11-31-21-13-18(29)7-8-19(20)21)15-27(3,4)36-23-10-12-32-25(35-23)34-22-14-38(37-24(22)30)17-28(5,6)39/h7-14,39H,15-17H2,1-6H3,(H,31,33)(H2,32,34,35,36)
InChIKeyPHXXDWPMGKBAHH-UHFFFAOYSA-N
MW571.56 g/mol
LogP6.76
Rot. Bonds11

About 1-[3-chloro-4-[[4-[[5-[(7-chloroquinolin-4-yl)amino]-2,4,4-trimethylpentan-2-yl]amino]pyrimidin-2-yl]amino]pyrazol-1-yl]-2-methylpropan-2-ol

1-[3-chloro-4-[[4-[[5-[(7-chloroquinolin-4-yl)amino]-2,4,4-trimethylpentan-2-yl]amino]pyrimidin-2-yl]amino]pyrazol-1-yl]-2-methylpropan-2-ol (PubChem CID 123333192) has the molecular formula C28H36Cl2N8O and a molecular weight of 571.56 g/mol. Its IUPAC name is 1-[3-chloro-4-[[4-[[5-[(7-chloroquinolin-4-yl)amino]-2,4,4-trimethylpentan-2-yl]amino]pyrimidin-2-yl]amino]pyrazol-1-yl]-2-methylpropan-2-ol.

Molecular Properties

Compound Name1-[3-chloro-4-[[4-[[5-[(7-chloroquinolin-4-yl)amino]-2,4,4-trimethylpentan-2-yl]amino]pyrimidin-2-yl]amino]pyrazol-1-yl]-2-methylpropan-2-ol
PubChem CID123333192
Molecular FormulaC28H36Cl2N8O
Molecular Weight571.56 g/mol
Exact Mass570.24
IUPAC Name1-[3-chloro-4-[[4-[[5-[(7-chloroquinolin-4-yl)amino]-2,4,4-trimethylpentan-2-yl]amino]pyrimidin-2-yl]amino]pyrazol-1-yl]-2-methylpropan-2-ol
SMILESCC(C)(O)Cn1cc(Nc2nccc(NC(C)(C)CC(C)(C)CNc3ccnc4cc(Cl)ccc34)n2)c(Cl)n1
InChIInChI=1S/C28H36Cl2N8O/c1-26(2,16-33-20-9-11-31-21-13-18(29)7-8-19(20)21)15-27(3,4)36-23-10-12-32-25(35-23)34-22-14-38(37-24(22)30)17-28(5,6)39/h7-14,39H,15-17H2,1-6H3,(H,31,33)(H2,32,34,35,36)
InChIKeyPHXXDWPMGKBAHH-UHFFFAOYSA-N
XLogP6.76
TPSA112.81 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500571.56
LogP ≤ 56.76
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Analyze 1-[3-chloro-4-[[4-[[5-[(7-chloroquinolin-4-yl)amino]-2,4,4-trimethylpentan-2-yl]amino]pyrimidin-2-yl]amino]pyrazol-1-yl]-2-methylpropan-2-ol with MolForge

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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
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
N-(7-chloroquinolin-4-yl)-N'-(4-methyl-6-pyrrolidin-1-ylpyrimidin-2-yl)-N'-(pyridin-2-ylmethyl)propane-1,3-diamine
CID 155519848

Frequently Asked Questions

What is the IUPAC name of 1-[3-chloro-4-[[4-[[5-[(7-chloroquinolin-4-yl)amino]-2,4,4-trimethylpentan-2-yl]amino]pyrimidin-2-yl]amino]pyrazol-1-yl]-2-methylpropan-2-ol?
The IUPAC name of 1-[3-chloro-4-[[4-[[5-[(7-chloroquinolin-4-yl)amino]-2,4,4-trimethylpentan-2-yl]amino]pyrimidin-2-yl]amino]pyrazol-1-yl]-2-methylpropan-2-ol (CID 123333192) is 1-[3-chloro-4-[[4-[[5-[(7-chloroquinolin-4-yl)amino]-2,4,4-trimethylpentan-2-yl]amino]pyrimidin-2-yl]amino]pyrazol-1-yl]-2-methylpropan-2-ol.
What is the SMILES notation for 1-[3-chloro-4-[[4-[[5-[(7-chloroquinolin-4-yl)amino]-2,4,4-trimethylpentan-2-yl]amino]pyrimidin-2-yl]amino]pyrazol-1-yl]-2-methylpropan-2-ol?
The canonical SMILES for 1-[3-chloro-4-[[4-[[5-[(7-chloroquinolin-4-yl)amino]-2,4,4-trimethylpentan-2-yl]amino]pyrimidin-2-yl]amino]pyrazol-1-yl]-2-methylpropan-2-ol is CC(C)(O)Cn1cc(Nc2nccc(NC(C)(C)CC(C)(C)CNc3ccnc4cc(Cl)ccc34)n2)c(Cl)n1.
What is the InChIKey of 1-[3-chloro-4-[[4-[[5-[(7-chloroquinolin-4-yl)amino]-2,4,4-trimethylpentan-2-yl]amino]pyrimidin-2-yl]amino]pyrazol-1-yl]-2-methylpropan-2-ol?
The InChIKey is PHXXDWPMGKBAHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H36Cl2N8O/c1-26(2,16-33-20-9-11-31-21-13-18(29)7-8-19(20)21)15-27(3,4)36-23-10-12-32-25(35-23)34-22-14-38(37-24(22)30)17-28(5,6)39/h7-14,39H,15-17H2,1-6H3,(H,31,33)(H2,32,34,35,36).
What are the key properties of 1-[3-chloro-4-[[4-[[5-[(7-chloroquinolin-4-yl)amino]-2,4,4-trimethylpentan-2-yl]amino]pyrimidin-2-yl]amino]pyrazol-1-yl]-2-methylpropan-2-ol?
1-[3-chloro-4-[[4-[[5-[(7-chloroquinolin-4-yl)amino]-2,4,4-trimethylpentan-2-yl]amino]pyrimidin-2-yl]amino]pyrazol-1-yl]-2-methylpropan-2-ol has a molecular weight of 571.56 g/mol, XLogP of 6.76, 11 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-chloro-4-[[4-[[5-[(7-chloroquinolin-4-yl)amino]-2,4,4-trimethylpentan-2-yl]amino]pyrimidin-2-yl]amino]pyrazol-1-yl]-2-methylpropan-2-ol is sourced from PubChem (CID 123333192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).