1-[4-[[4-[2-[(7-chloroquinolin-4-yl)amino]ethylamino]-6-methylpyrimidin-2-yl]amino]-3,5-dimethylpyrazol-1-yl]-2-methylpropan-2-ol

C25H31ClN8O — CID 71737537

IUPAC1-[4-[[4-[2-[(7-chloroquinolin-4-yl)amino]ethylamino]-6-methylpyrimidin-2-yl]amino]-3,5-dimethylpyrazol-1-yl]-2-methylpropan-2-ol
SMILESCc1cc(NCCNc2ccnc3cc(Cl)ccc23)nc(Nc2c(C)nn(CC(C)(C)O)c2C)n1
InChIInChI=1S/C25H31ClN8O/c1-15-12-22(29-11-10-28-20-8-9-27-21-13-18(26)6-7-19(20)21)31-24(30-15)32-23-16(2)33-34(17(23)3)14-25(4,5)35/h6-9,12-13,35H,10-11,14H2,1-5H3,(H,27,28)(H2,29,30,31,32)
InChIKeyMBSUVEWTIALZML-UHFFFAOYSA-N
MW495.03 g/mol
LogP4.84
Rot. Bonds9

About 1-[4-[[4-[2-[(7-chloroquinolin-4-yl)amino]ethylamino]-6-methylpyrimidin-2-yl]amino]-3,5-dimethylpyrazol-1-yl]-2-methylpropan-2-ol

1-[4-[[4-[2-[(7-chloroquinolin-4-yl)amino]ethylamino]-6-methylpyrimidin-2-yl]amino]-3,5-dimethylpyrazol-1-yl]-2-methylpropan-2-ol (PubChem CID 71737537) has the molecular formula C25H31ClN8O and a molecular weight of 495.03 g/mol. Its IUPAC name is 1-[4-[[4-[2-[(7-chloroquinolin-4-yl)amino]ethylamino]-6-methylpyrimidin-2-yl]amino]-3,5-dimethylpyrazol-1-yl]-2-methylpropan-2-ol.

Molecular Properties

Compound Name1-[4-[[4-[2-[(7-chloroquinolin-4-yl)amino]ethylamino]-6-methylpyrimidin-2-yl]amino]-3,5-dimethylpyrazol-1-yl]-2-methylpropan-2-ol
PubChem CID71737537
Molecular FormulaC25H31ClN8O
Molecular Weight495.03 g/mol
Exact Mass494.23
IUPAC Name1-[4-[[4-[2-[(7-chloroquinolin-4-yl)amino]ethylamino]-6-methylpyrimidin-2-yl]amino]-3,5-dimethylpyrazol-1-yl]-2-methylpropan-2-ol
SMILESCc1cc(NCCNc2ccnc3cc(Cl)ccc23)nc(Nc2c(C)nn(CC(C)(C)O)c2C)n1
InChIInChI=1S/C25H31ClN8O/c1-15-12-22(29-11-10-28-20-8-9-27-21-13-18(26)6-7-19(20)21)31-24(30-15)32-23-16(2)33-34(17(23)3)14-25(4,5)35/h6-9,12-13,35H,10-11,14H2,1-5H3,(H,27,28)(H2,29,30,31,32)
InChIKeyMBSUVEWTIALZML-UHFFFAOYSA-N
XLogP4.84
TPSA112.81 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.03
LogP ≤ 54.84
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[[4-[2-[(7-chloroquinolin-4-yl)amino]ethylamino]-6-methylpyrimidin-2-yl]amino]-3,5-dimethylpyrazol-1-yl]-2-methylpropan-2-ol?
The IUPAC name of 1-[4-[[4-[2-[(7-chloroquinolin-4-yl)amino]ethylamino]-6-methylpyrimidin-2-yl]amino]-3,5-dimethylpyrazol-1-yl]-2-methylpropan-2-ol (CID 71737537) is 1-[4-[[4-[2-[(7-chloroquinolin-4-yl)amino]ethylamino]-6-methylpyrimidin-2-yl]amino]-3,5-dimethylpyrazol-1-yl]-2-methylpropan-2-ol.
What is the SMILES notation for 1-[4-[[4-[2-[(7-chloroquinolin-4-yl)amino]ethylamino]-6-methylpyrimidin-2-yl]amino]-3,5-dimethylpyrazol-1-yl]-2-methylpropan-2-ol?
The canonical SMILES for 1-[4-[[4-[2-[(7-chloroquinolin-4-yl)amino]ethylamino]-6-methylpyrimidin-2-yl]amino]-3,5-dimethylpyrazol-1-yl]-2-methylpropan-2-ol is Cc1cc(NCCNc2ccnc3cc(Cl)ccc23)nc(Nc2c(C)nn(CC(C)(C)O)c2C)n1.
What is the InChIKey of 1-[4-[[4-[2-[(7-chloroquinolin-4-yl)amino]ethylamino]-6-methylpyrimidin-2-yl]amino]-3,5-dimethylpyrazol-1-yl]-2-methylpropan-2-ol?
The InChIKey is MBSUVEWTIALZML-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31ClN8O/c1-15-12-22(29-11-10-28-20-8-9-27-21-13-18(26)6-7-19(20)21)31-24(30-15)32-23-16(2)33-34(17(23)3)14-25(4,5)35/h6-9,12-13,35H,10-11,14H2,1-5H3,(H,27,28)(H2,29,30,31,32).
What are the key properties of 1-[4-[[4-[2-[(7-chloroquinolin-4-yl)amino]ethylamino]-6-methylpyrimidin-2-yl]amino]-3,5-dimethylpyrazol-1-yl]-2-methylpropan-2-ol?
1-[4-[[4-[2-[(7-chloroquinolin-4-yl)amino]ethylamino]-6-methylpyrimidin-2-yl]amino]-3,5-dimethylpyrazol-1-yl]-2-methylpropan-2-ol has a molecular weight of 495.03 g/mol, XLogP of 4.84, 9 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[[4-[2-[(7-chloroquinolin-4-yl)amino]ethylamino]-6-methylpyrimidin-2-yl]amino]-3,5-dimethylpyrazol-1-yl]-2-methylpropan-2-ol is sourced from PubChem (CID 71737537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).