6-fluoro-2-N-(6-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)-7-[2-methyl-4-(1,3-oxazol-2-yl)phenyl]quinazoline-2,5-diamine

C29H27FN6O2 — CID 164514650

IUPAC6-fluoro-2-N-(6-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)-7-[2-methyl-4-(1,3-oxazol-2-yl)phenyl]quinazoline-2,5-diamine
SMILESCOc1cc2c(cc1Nc1ncc3c(N)c(F)c(-c4ccc(-c5ncco5)cc4C)cc3n1)CN(C)CC2
InChIInChI=1S/C29H27FN6O2/c1-16-10-18(28-32-7-9-38-28)4-5-20(16)21-13-23-22(27(31)26(21)30)14-33-29(34-23)35-24-11-19-15-36(2)8-6-17(19)12-25(24)37-3/h4-5,7,9-14H,6,8,15,31H2,1-3H3,(H,33,34,35)
InChIKeyOSYCSCNFNSXNLA-UHFFFAOYSA-N
MW510.57 g/mol
LogP5.72
Rot. Bonds5

About 6-fluoro-2-N-(6-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)-7-[2-methyl-4-(1,3-oxazol-2-yl)phenyl]quinazoline-2,5-diamine

6-fluoro-2-N-(6-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)-7-[2-methyl-4-(1,3-oxazol-2-yl)phenyl]quinazoline-2,5-diamine (PubChem CID 164514650) has the molecular formula C29H27FN6O2 and a molecular weight of 510.57 g/mol. Its IUPAC name is 6-fluoro-2-N-(6-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)-7-[2-methyl-4-(1,3-oxazol-2-yl)phenyl]quinazoline-2,5-diamine.

Molecular Properties

Compound Name6-fluoro-2-N-(6-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)-7-[2-methyl-4-(1,3-oxazol-2-yl)phenyl]quinazoline-2,5-diamine
PubChem CID164514650
Molecular FormulaC29H27FN6O2
Molecular Weight510.57 g/mol
Exact Mass510.22
IUPAC Name6-fluoro-2-N-(6-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)-7-[2-methyl-4-(1,3-oxazol-2-yl)phenyl]quinazoline-2,5-diamine
SMILESCOc1cc2c(cc1Nc1ncc3c(N)c(F)c(-c4ccc(-c5ncco5)cc4C)cc3n1)CN(C)CC2
InChIInChI=1S/C29H27FN6O2/c1-16-10-18(28-32-7-9-38-28)4-5-20(16)21-13-23-22(27(31)26(21)30)14-33-29(34-23)35-24-11-19-15-36(2)8-6-17(19)12-25(24)37-3/h4-5,7,9-14H,6,8,15,31H2,1-3H3,(H,33,34,35)
InChIKeyOSYCSCNFNSXNLA-UHFFFAOYSA-N
XLogP5.72
TPSA102.33 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500510.57
LogP ≤ 55.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-fluoro-2-N-(6-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)-7-[2-methyl-4-(1,3-oxazol-2-yl)phenyl]quinazoline-2,5-diamine?
The IUPAC name of 6-fluoro-2-N-(6-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)-7-[2-methyl-4-(1,3-oxazol-2-yl)phenyl]quinazoline-2,5-diamine (CID 164514650) is 6-fluoro-2-N-(6-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)-7-[2-methyl-4-(1,3-oxazol-2-yl)phenyl]quinazoline-2,5-diamine.
What is the SMILES notation for 6-fluoro-2-N-(6-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)-7-[2-methyl-4-(1,3-oxazol-2-yl)phenyl]quinazoline-2,5-diamine?
The canonical SMILES for 6-fluoro-2-N-(6-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)-7-[2-methyl-4-(1,3-oxazol-2-yl)phenyl]quinazoline-2,5-diamine is COc1cc2c(cc1Nc1ncc3c(N)c(F)c(-c4ccc(-c5ncco5)cc4C)cc3n1)CN(C)CC2.
What is the InChIKey of 6-fluoro-2-N-(6-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)-7-[2-methyl-4-(1,3-oxazol-2-yl)phenyl]quinazoline-2,5-diamine?
The InChIKey is OSYCSCNFNSXNLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H27FN6O2/c1-16-10-18(28-32-7-9-38-28)4-5-20(16)21-13-23-22(27(31)26(21)30)14-33-29(34-23)35-24-11-19-15-36(2)8-6-17(19)12-25(24)37-3/h4-5,7,9-14H,6,8,15,31H2,1-3H3,(H,33,34,35).
What are the key properties of 6-fluoro-2-N-(6-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)-7-[2-methyl-4-(1,3-oxazol-2-yl)phenyl]quinazoline-2,5-diamine?
6-fluoro-2-N-(6-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)-7-[2-methyl-4-(1,3-oxazol-2-yl)phenyl]quinazoline-2,5-diamine has a molecular weight of 510.57 g/mol, XLogP of 5.72, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-fluoro-2-N-(6-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)-7-[2-methyl-4-(1,3-oxazol-2-yl)phenyl]quinazoline-2,5-diamine is sourced from PubChem (CID 164514650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).