1-[4-[3-[[5-(2,3-dimethylimidazol-4-yl)-3-methoxy-2-pyridinyl]amino]isoquinolin-6-yl]pyrazol-1-yl]-2-methylpropan-2-ol

C27H29N7O2 — CID 73389433

IUPAC1-[4-[3-[[5-(2,3-dimethylimidazol-4-yl)-3-methoxy-2-pyridinyl]amino]isoquinolin-6-yl]pyrazol-1-yl]-2-methylpropan-2-ol
SMILESCOc1cc(-c2cnc(C)n2C)cnc1Nc1cc2cc(-c3cnn(CC(C)(C)O)c3)ccc2cn1
InChIInChI=1S/C27H29N7O2/c1-17-28-14-23(33(17)4)21-9-24(36-5)26(30-12-21)32-25-10-20-8-18(6-7-19(20)11-29-25)22-13-31-34(15-22)16-27(2,3)35/h6-15,35H,16H2,1-5H3,(H,29,30,32)
InChIKeyQKMIUTINIGDJBD-UHFFFAOYSA-N
MW483.58 g/mol
LogP4.73
Rot. Bonds7

About 1-[4-[3-[[5-(2,3-dimethylimidazol-4-yl)-3-methoxy-2-pyridinyl]amino]isoquinolin-6-yl]pyrazol-1-yl]-2-methylpropan-2-ol

1-[4-[3-[[5-(2,3-dimethylimidazol-4-yl)-3-methoxy-2-pyridinyl]amino]isoquinolin-6-yl]pyrazol-1-yl]-2-methylpropan-2-ol (PubChem CID 73389433) has the molecular formula C27H29N7O2 and a molecular weight of 483.58 g/mol. Its IUPAC name is 1-[4-[3-[[5-(2,3-dimethylimidazol-4-yl)-3-methoxy-2-pyridinyl]amino]isoquinolin-6-yl]pyrazol-1-yl]-2-methylpropan-2-ol.

Molecular Properties

Compound Name1-[4-[3-[[5-(2,3-dimethylimidazol-4-yl)-3-methoxy-2-pyridinyl]amino]isoquinolin-6-yl]pyrazol-1-yl]-2-methylpropan-2-ol
PubChem CID73389433
Molecular FormulaC27H29N7O2
Molecular Weight483.58 g/mol
Exact Mass483.24
IUPAC Name1-[4-[3-[[5-(2,3-dimethylimidazol-4-yl)-3-methoxy-2-pyridinyl]amino]isoquinolin-6-yl]pyrazol-1-yl]-2-methylpropan-2-ol
SMILESCOc1cc(-c2cnc(C)n2C)cnc1Nc1cc2cc(-c3cnn(CC(C)(C)O)c3)ccc2cn1
InChIInChI=1S/C27H29N7O2/c1-17-28-14-23(33(17)4)21-9-24(36-5)26(30-12-21)32-25-10-20-8-18(6-7-19(20)11-29-25)22-13-31-34(15-22)16-27(2,3)35/h6-15,35H,16H2,1-5H3,(H,29,30,32)
InChIKeyQKMIUTINIGDJBD-UHFFFAOYSA-N
XLogP4.73
TPSA102.91 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.58
LogP ≤ 54.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[3-[[5-(2,3-dimethylimidazol-4-yl)-3-methoxy-2-pyridinyl]amino]isoquinolin-6-yl]pyrazol-1-yl]-2-methylpropan-2-ol?
The IUPAC name of 1-[4-[3-[[5-(2,3-dimethylimidazol-4-yl)-3-methoxy-2-pyridinyl]amino]isoquinolin-6-yl]pyrazol-1-yl]-2-methylpropan-2-ol (CID 73389433) is 1-[4-[3-[[5-(2,3-dimethylimidazol-4-yl)-3-methoxy-2-pyridinyl]amino]isoquinolin-6-yl]pyrazol-1-yl]-2-methylpropan-2-ol.
What is the SMILES notation for 1-[4-[3-[[5-(2,3-dimethylimidazol-4-yl)-3-methoxy-2-pyridinyl]amino]isoquinolin-6-yl]pyrazol-1-yl]-2-methylpropan-2-ol?
The canonical SMILES for 1-[4-[3-[[5-(2,3-dimethylimidazol-4-yl)-3-methoxy-2-pyridinyl]amino]isoquinolin-6-yl]pyrazol-1-yl]-2-methylpropan-2-ol is COc1cc(-c2cnc(C)n2C)cnc1Nc1cc2cc(-c3cnn(CC(C)(C)O)c3)ccc2cn1.
What is the InChIKey of 1-[4-[3-[[5-(2,3-dimethylimidazol-4-yl)-3-methoxy-2-pyridinyl]amino]isoquinolin-6-yl]pyrazol-1-yl]-2-methylpropan-2-ol?
The InChIKey is QKMIUTINIGDJBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29N7O2/c1-17-28-14-23(33(17)4)21-9-24(36-5)26(30-12-21)32-25-10-20-8-18(6-7-19(20)11-29-25)22-13-31-34(15-22)16-27(2,3)35/h6-15,35H,16H2,1-5H3,(H,29,30,32).
What are the key properties of 1-[4-[3-[[5-(2,3-dimethylimidazol-4-yl)-3-methoxy-2-pyridinyl]amino]isoquinolin-6-yl]pyrazol-1-yl]-2-methylpropan-2-ol?
1-[4-[3-[[5-(2,3-dimethylimidazol-4-yl)-3-methoxy-2-pyridinyl]amino]isoquinolin-6-yl]pyrazol-1-yl]-2-methylpropan-2-ol has a molecular weight of 483.58 g/mol, XLogP of 4.73, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[3-[[5-(2,3-dimethylimidazol-4-yl)-3-methoxy-2-pyridinyl]amino]isoquinolin-6-yl]pyrazol-1-yl]-2-methylpropan-2-ol is sourced from PubChem (CID 73389433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).