6-[(4,4-dimethyl-5H-1,3-oxazol-2-yl)methyl]-N-(4-isoquinolin-7-yloxy-3-methylphenyl)quinazolin-4-amine

C30H27N5O2 — CID 58140015

IUPAC6-[(4,4-dimethyl-5H-1,3-oxazol-2-yl)methyl]-N-(4-isoquinolin-7-yloxy-3-methylphenyl)quinazolin-4-amine
SMILESCc1cc(Nc2ncnc3ccc(CC4=NC(C)(C)CO4)cc23)ccc1Oc1ccc2ccncc2c1
InChIInChI=1S/C30H27N5O2/c1-19-12-23(6-9-27(19)37-24-7-5-21-10-11-31-16-22(21)15-24)34-29-25-13-20(4-8-26(25)32-18-33-29)14-28-35-30(2,3)17-36-28/h4-13,15-16,18H,14,17H2,1-3H3,(H,32,33,34)
InChIKeyPNLSGFMEALVPKX-UHFFFAOYSA-N
MW489.58 g/mol
LogP6.77
Rot. Bonds6

About 6-[(4,4-dimethyl-5H-1,3-oxazol-2-yl)methyl]-N-(4-isoquinolin-7-yloxy-3-methylphenyl)quinazolin-4-amine

6-[(4,4-dimethyl-5H-1,3-oxazol-2-yl)methyl]-N-(4-isoquinolin-7-yloxy-3-methylphenyl)quinazolin-4-amine (PubChem CID 58140015) has the molecular formula C30H27N5O2 and a molecular weight of 489.58 g/mol. Its IUPAC name is 6-[(4,4-dimethyl-5H-1,3-oxazol-2-yl)methyl]-N-(4-isoquinolin-7-yloxy-3-methylphenyl)quinazolin-4-amine.

Molecular Properties

Compound Name6-[(4,4-dimethyl-5H-1,3-oxazol-2-yl)methyl]-N-(4-isoquinolin-7-yloxy-3-methylphenyl)quinazolin-4-amine
PubChem CID58140015
Molecular FormulaC30H27N5O2
Molecular Weight489.58 g/mol
Exact Mass489.22
IUPAC Name6-[(4,4-dimethyl-5H-1,3-oxazol-2-yl)methyl]-N-(4-isoquinolin-7-yloxy-3-methylphenyl)quinazolin-4-amine
SMILESCc1cc(Nc2ncnc3ccc(CC4=NC(C)(C)CO4)cc23)ccc1Oc1ccc2ccncc2c1
InChIInChI=1S/C30H27N5O2/c1-19-12-23(6-9-27(19)37-24-7-5-21-10-11-31-16-22(21)15-24)34-29-25-13-20(4-8-26(25)32-18-33-29)14-28-35-30(2,3)17-36-28/h4-13,15-16,18H,14,17H2,1-3H3,(H,32,33,34)
InChIKeyPNLSGFMEALVPKX-UHFFFAOYSA-N
XLogP6.77
TPSA81.52 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500489.58
LogP ≤ 56.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 6-[(4,4-dimethyl-5H-1,3-oxazol-2-yl)methyl]-N-(4-isoquinolin-7-yloxy-3-methylphenyl)quinazolin-4-amine?
The IUPAC name of 6-[(4,4-dimethyl-5H-1,3-oxazol-2-yl)methyl]-N-(4-isoquinolin-7-yloxy-3-methylphenyl)quinazolin-4-amine (CID 58140015) is 6-[(4,4-dimethyl-5H-1,3-oxazol-2-yl)methyl]-N-(4-isoquinolin-7-yloxy-3-methylphenyl)quinazolin-4-amine.
What is the SMILES notation for 6-[(4,4-dimethyl-5H-1,3-oxazol-2-yl)methyl]-N-(4-isoquinolin-7-yloxy-3-methylphenyl)quinazolin-4-amine?
The canonical SMILES for 6-[(4,4-dimethyl-5H-1,3-oxazol-2-yl)methyl]-N-(4-isoquinolin-7-yloxy-3-methylphenyl)quinazolin-4-amine is Cc1cc(Nc2ncnc3ccc(CC4=NC(C)(C)CO4)cc23)ccc1Oc1ccc2ccncc2c1.
What is the InChIKey of 6-[(4,4-dimethyl-5H-1,3-oxazol-2-yl)methyl]-N-(4-isoquinolin-7-yloxy-3-methylphenyl)quinazolin-4-amine?
The InChIKey is PNLSGFMEALVPKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H27N5O2/c1-19-12-23(6-9-27(19)37-24-7-5-21-10-11-31-16-22(21)15-24)34-29-25-13-20(4-8-26(25)32-18-33-29)14-28-35-30(2,3)17-36-28/h4-13,15-16,18H,14,17H2,1-3H3,(H,32,33,34).
What are the key properties of 6-[(4,4-dimethyl-5H-1,3-oxazol-2-yl)methyl]-N-(4-isoquinolin-7-yloxy-3-methylphenyl)quinazolin-4-amine?
6-[(4,4-dimethyl-5H-1,3-oxazol-2-yl)methyl]-N-(4-isoquinolin-7-yloxy-3-methylphenyl)quinazolin-4-amine has a molecular weight of 489.58 g/mol, XLogP of 6.77, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(4,4-dimethyl-5H-1,3-oxazol-2-yl)methyl]-N-(4-isoquinolin-7-yloxy-3-methylphenyl)quinazolin-4-amine is sourced from PubChem (CID 58140015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).