8-[[5-(4-aminoquinazolin-6-yl)thiophen-2-yl]methylamino]-2-[(3,4-difluorophenyl)methyl]-3,4-dihydro-2,7-naphthyridin-1-one

C28H22F2N6OS — CID 52932299

IUPAC8-[[5-(4-aminoquinazolin-6-yl)thiophen-2-yl]methylamino]-2-[(3,4-difluorophenyl)methyl]-3,4-dihydro-2,7-naphthyridin-1-one
SMILESNc1ncnc2ccc(-c3ccc(CNc4nccc5c4C(=O)N(Cc4ccc(F)c(F)c4)CC5)s3)cc12
InChIInChI=1S/C28H22F2N6OS/c29-21-4-1-16(11-22(21)30)14-36-10-8-17-7-9-32-27(25(17)28(36)37)33-13-19-3-6-24(38-19)18-2-5-23-20(12-18)26(31)35-15-34-23/h1-7,9,11-12,15H,8,10,13-14H2,(H,32,33)(H2,31,34,35)
InChIKeyBRNCJYCYTYTRGZ-UHFFFAOYSA-N
MW528.59 g/mol
LogP5.42
Rot. Bonds6

About 8-[[5-(4-aminoquinazolin-6-yl)thiophen-2-yl]methylamino]-2-[(3,4-difluorophenyl)methyl]-3,4-dihydro-2,7-naphthyridin-1-one

8-[[5-(4-aminoquinazolin-6-yl)thiophen-2-yl]methylamino]-2-[(3,4-difluorophenyl)methyl]-3,4-dihydro-2,7-naphthyridin-1-one (PubChem CID 52932299) has the molecular formula C28H22F2N6OS and a molecular weight of 528.59 g/mol. Its IUPAC name is 8-[[5-(4-aminoquinazolin-6-yl)thiophen-2-yl]methylamino]-2-[(3,4-difluorophenyl)methyl]-3,4-dihydro-2,7-naphthyridin-1-one.

Molecular Properties

Compound Name8-[[5-(4-aminoquinazolin-6-yl)thiophen-2-yl]methylamino]-2-[(3,4-difluorophenyl)methyl]-3,4-dihydro-2,7-naphthyridin-1-one
PubChem CID52932299
Molecular FormulaC28H22F2N6OS
Molecular Weight528.59 g/mol
Exact Mass528.15
IUPAC Name8-[[5-(4-aminoquinazolin-6-yl)thiophen-2-yl]methylamino]-2-[(3,4-difluorophenyl)methyl]-3,4-dihydro-2,7-naphthyridin-1-one
SMILESNc1ncnc2ccc(-c3ccc(CNc4nccc5c4C(=O)N(Cc4ccc(F)c(F)c4)CC5)s3)cc12
InChIInChI=1S/C28H22F2N6OS/c29-21-4-1-16(11-22(21)30)14-36-10-8-17-7-9-32-27(25(17)28(36)37)33-13-19-3-6-24(38-19)18-2-5-23-20(12-18)26(31)35-15-34-23/h1-7,9,11-12,15H,8,10,13-14H2,(H,32,33)(H2,31,34,35)
InChIKeyBRNCJYCYTYTRGZ-UHFFFAOYSA-N
XLogP5.42
TPSA97.03 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500528.59
LogP ≤ 55.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 8-[[5-(4-aminoquinazolin-6-yl)thiophen-2-yl]methylamino]-2-[(3,4-difluorophenyl)methyl]-3,4-dihydro-2,7-naphthyridin-1-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 8-[[5-(4-aminoquinazolin-6-yl)thiophen-2-yl]methylamino]-2-[(3,4-difluorophenyl)methyl]-3,4-dihydro-2,7-naphthyridin-1-one?
The IUPAC name of 8-[[5-(4-aminoquinazolin-6-yl)thiophen-2-yl]methylamino]-2-[(3,4-difluorophenyl)methyl]-3,4-dihydro-2,7-naphthyridin-1-one (CID 52932299) is 8-[[5-(4-aminoquinazolin-6-yl)thiophen-2-yl]methylamino]-2-[(3,4-difluorophenyl)methyl]-3,4-dihydro-2,7-naphthyridin-1-one.
What is the SMILES notation for 8-[[5-(4-aminoquinazolin-6-yl)thiophen-2-yl]methylamino]-2-[(3,4-difluorophenyl)methyl]-3,4-dihydro-2,7-naphthyridin-1-one?
The canonical SMILES for 8-[[5-(4-aminoquinazolin-6-yl)thiophen-2-yl]methylamino]-2-[(3,4-difluorophenyl)methyl]-3,4-dihydro-2,7-naphthyridin-1-one is Nc1ncnc2ccc(-c3ccc(CNc4nccc5c4C(=O)N(Cc4ccc(F)c(F)c4)CC5)s3)cc12.
What is the InChIKey of 8-[[5-(4-aminoquinazolin-6-yl)thiophen-2-yl]methylamino]-2-[(3,4-difluorophenyl)methyl]-3,4-dihydro-2,7-naphthyridin-1-one?
The InChIKey is BRNCJYCYTYTRGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H22F2N6OS/c29-21-4-1-16(11-22(21)30)14-36-10-8-17-7-9-32-27(25(17)28(36)37)33-13-19-3-6-24(38-19)18-2-5-23-20(12-18)26(31)35-15-34-23/h1-7,9,11-12,15H,8,10,13-14H2,(H,32,33)(H2,31,34,35).
What are the key properties of 8-[[5-(4-aminoquinazolin-6-yl)thiophen-2-yl]methylamino]-2-[(3,4-difluorophenyl)methyl]-3,4-dihydro-2,7-naphthyridin-1-one?
8-[[5-(4-aminoquinazolin-6-yl)thiophen-2-yl]methylamino]-2-[(3,4-difluorophenyl)methyl]-3,4-dihydro-2,7-naphthyridin-1-one has a molecular weight of 528.59 g/mol, XLogP of 5.42, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[[5-(4-aminoquinazolin-6-yl)thiophen-2-yl]methylamino]-2-[(3,4-difluorophenyl)methyl]-3,4-dihydro-2,7-naphthyridin-1-one is sourced from PubChem (CID 52932299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).