3-[[2-(6-methoxy-3,4-dihydro-2H-chromen-3-yl)-7-(1H-pyrazol-4-yl)quinazolin-4-yl]-methylamino]propan-1-ol

C25H27N5O3 — CID 46207267

IUPAC3-[[2-(6-methoxy-3,4-dihydro-2H-chromen-3-yl)-7-(1H-pyrazol-4-yl)quinazolin-4-yl]-methylamino]propan-1-ol
SMILESCOc1ccc2c(c1)CC(c1nc(N(C)CCCO)c3ccc(-c4cn[nH]c4)cc3n1)CO2
InChIInChI=1S/C25H27N5O3/c1-30(8-3-9-31)25-21-6-4-16(19-13-26-27-14-19)12-22(21)28-24(29-25)18-10-17-11-20(32-2)5-7-23(17)33-15-18/h4-7,11-14,18,31H,3,8-10,15H2,1-2H3,(H,26,27)
InChIKeyVBZYBVDBUCFUTB-UHFFFAOYSA-N
MW445.52 g/mol
LogP3.57
Rot. Bonds7

About 3-[[2-(6-methoxy-3,4-dihydro-2H-chromen-3-yl)-7-(1H-pyrazol-4-yl)quinazolin-4-yl]-methylamino]propan-1-ol

3-[[2-(6-methoxy-3,4-dihydro-2H-chromen-3-yl)-7-(1H-pyrazol-4-yl)quinazolin-4-yl]-methylamino]propan-1-ol (PubChem CID 46207267) has the molecular formula C25H27N5O3 and a molecular weight of 445.52 g/mol. Its IUPAC name is 3-[[2-(6-methoxy-3,4-dihydro-2H-chromen-3-yl)-7-(1H-pyrazol-4-yl)quinazolin-4-yl]-methylamino]propan-1-ol.

Molecular Properties

Compound Name3-[[2-(6-methoxy-3,4-dihydro-2H-chromen-3-yl)-7-(1H-pyrazol-4-yl)quinazolin-4-yl]-methylamino]propan-1-ol
PubChem CID46207267
Molecular FormulaC25H27N5O3
Molecular Weight445.52 g/mol
Exact Mass445.21
IUPAC Name3-[[2-(6-methoxy-3,4-dihydro-2H-chromen-3-yl)-7-(1H-pyrazol-4-yl)quinazolin-4-yl]-methylamino]propan-1-ol
SMILESCOc1ccc2c(c1)CC(c1nc(N(C)CCCO)c3ccc(-c4cn[nH]c4)cc3n1)CO2
InChIInChI=1S/C25H27N5O3/c1-30(8-3-9-31)25-21-6-4-16(19-13-26-27-14-19)12-22(21)28-24(29-25)18-10-17-11-20(32-2)5-7-23(17)33-15-18/h4-7,11-14,18,31H,3,8-10,15H2,1-2H3,(H,26,27)
InChIKeyVBZYBVDBUCFUTB-UHFFFAOYSA-N
XLogP3.57
TPSA96.39 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.52
LogP ≤ 53.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-[[2-(6-methoxy-3,4-dihydro-2H-chromen-3-yl)-7-(1H-pyrazol-4-yl)quinazolin-4-yl]-methylamino]propan-1-ol?
The IUPAC name of 3-[[2-(6-methoxy-3,4-dihydro-2H-chromen-3-yl)-7-(1H-pyrazol-4-yl)quinazolin-4-yl]-methylamino]propan-1-ol (CID 46207267) is 3-[[2-(6-methoxy-3,4-dihydro-2H-chromen-3-yl)-7-(1H-pyrazol-4-yl)quinazolin-4-yl]-methylamino]propan-1-ol.
What is the SMILES notation for 3-[[2-(6-methoxy-3,4-dihydro-2H-chromen-3-yl)-7-(1H-pyrazol-4-yl)quinazolin-4-yl]-methylamino]propan-1-ol?
The canonical SMILES for 3-[[2-(6-methoxy-3,4-dihydro-2H-chromen-3-yl)-7-(1H-pyrazol-4-yl)quinazolin-4-yl]-methylamino]propan-1-ol is COc1ccc2c(c1)CC(c1nc(N(C)CCCO)c3ccc(-c4cn[nH]c4)cc3n1)CO2.
What is the InChIKey of 3-[[2-(6-methoxy-3,4-dihydro-2H-chromen-3-yl)-7-(1H-pyrazol-4-yl)quinazolin-4-yl]-methylamino]propan-1-ol?
The InChIKey is VBZYBVDBUCFUTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27N5O3/c1-30(8-3-9-31)25-21-6-4-16(19-13-26-27-14-19)12-22(21)28-24(29-25)18-10-17-11-20(32-2)5-7-23(17)33-15-18/h4-7,11-14,18,31H,3,8-10,15H2,1-2H3,(H,26,27).
What are the key properties of 3-[[2-(6-methoxy-3,4-dihydro-2H-chromen-3-yl)-7-(1H-pyrazol-4-yl)quinazolin-4-yl]-methylamino]propan-1-ol?
3-[[2-(6-methoxy-3,4-dihydro-2H-chromen-3-yl)-7-(1H-pyrazol-4-yl)quinazolin-4-yl]-methylamino]propan-1-ol has a molecular weight of 445.52 g/mol, XLogP of 3.57, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-(6-methoxy-3,4-dihydro-2H-chromen-3-yl)-7-(1H-pyrazol-4-yl)quinazolin-4-yl]-methylamino]propan-1-ol is sourced from PubChem (CID 46207267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).