2-[[8-amino-6-[4-(1-aminoethenyl)-2-fluoro-6-methylphenyl]-2,7-naphthyridin-3-yl]amino]-6-methyl-5,8-dihydro-4H-pyrazolo[1,5-d][1,4]diazepin-7-one

C25H25FN8O — CID 159846757

IUPAC2-[[8-amino-6-[4-(1-aminoethenyl)-2-fluoro-6-methylphenyl]-2,7-naphthyridin-3-yl]amino]-6-methyl-5,8-dihydro-4H-pyrazolo[1,5-d][1,4]diazepin-7-one
SMILESC=C(N)c1cc(C)c(-c2cc3cc(Nc4cc5n(n4)CC(=O)N(C)CC5)ncc3c(N)n2)c(F)c1
InChIInChI=1S/C25H25FN8O/c1-13-6-15(14(2)27)7-19(26)24(13)20-8-16-9-21(29-11-18(16)25(28)30-20)31-22-10-17-4-5-33(3)23(35)12-34(17)32-22/h6-11H,2,4-5,12,27H2,1,3H3,(H2,28,30)(H,29,31,32)
InChIKeyYVJRCIFGTIWSCT-UHFFFAOYSA-N
MW472.53 g/mol
LogP3.21
Rot. Bonds4

About 2-[[8-amino-6-[4-(1-aminoethenyl)-2-fluoro-6-methylphenyl]-2,7-naphthyridin-3-yl]amino]-6-methyl-5,8-dihydro-4H-pyrazolo[1,5-d][1,4]diazepin-7-one

2-[[8-amino-6-[4-(1-aminoethenyl)-2-fluoro-6-methylphenyl]-2,7-naphthyridin-3-yl]amino]-6-methyl-5,8-dihydro-4H-pyrazolo[1,5-d][1,4]diazepin-7-one (PubChem CID 159846757) has the molecular formula C25H25FN8O and a molecular weight of 472.53 g/mol. Its IUPAC name is 2-[[8-amino-6-[4-(1-aminoethenyl)-2-fluoro-6-methylphenyl]-2,7-naphthyridin-3-yl]amino]-6-methyl-5,8-dihydro-4H-pyrazolo[1,5-d][1,4]diazepin-7-one.

Molecular Properties

Compound Name2-[[8-amino-6-[4-(1-aminoethenyl)-2-fluoro-6-methylphenyl]-2,7-naphthyridin-3-yl]amino]-6-methyl-5,8-dihydro-4H-pyrazolo[1,5-d][1,4]diazepin-7-one
PubChem CID159846757
Molecular FormulaC25H25FN8O
Molecular Weight472.53 g/mol
Exact Mass472.21
IUPAC Name2-[[8-amino-6-[4-(1-aminoethenyl)-2-fluoro-6-methylphenyl]-2,7-naphthyridin-3-yl]amino]-6-methyl-5,8-dihydro-4H-pyrazolo[1,5-d][1,4]diazepin-7-one
SMILESC=C(N)c1cc(C)c(-c2cc3cc(Nc4cc5n(n4)CC(=O)N(C)CC5)ncc3c(N)n2)c(F)c1
InChIInChI=1S/C25H25FN8O/c1-13-6-15(14(2)27)7-19(26)24(13)20-8-16-9-21(29-11-18(16)25(28)30-20)31-22-10-17-4-5-33(3)23(35)12-34(17)32-22/h6-11H,2,4-5,12,27H2,1,3H3,(H2,28,30)(H,29,31,32)
InChIKeyYVJRCIFGTIWSCT-UHFFFAOYSA-N
XLogP3.21
TPSA127.98 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.53
LogP ≤ 53.21
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze 2-[[8-amino-6-[4-(1-aminoethenyl)-2-fluoro-6-methylphenyl]-2,7-naphthyridin-3-yl]amino]-6-methyl-5,8-dihydro-4H-pyrazolo[1,5-d][1,4]diazepin-7-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[[8-amino-6-[4-(1-aminoethenyl)-2-fluoro-6-methylphenyl]-2,7-naphthyridin-3-yl]amino]-6-methyl-5,8-dihydro-4H-pyrazolo[1,5-d][1,4]diazepin-7-one?
The IUPAC name of 2-[[8-amino-6-[4-(1-aminoethenyl)-2-fluoro-6-methylphenyl]-2,7-naphthyridin-3-yl]amino]-6-methyl-5,8-dihydro-4H-pyrazolo[1,5-d][1,4]diazepin-7-one (CID 159846757) is 2-[[8-amino-6-[4-(1-aminoethenyl)-2-fluoro-6-methylphenyl]-2,7-naphthyridin-3-yl]amino]-6-methyl-5,8-dihydro-4H-pyrazolo[1,5-d][1,4]diazepin-7-one.
What is the SMILES notation for 2-[[8-amino-6-[4-(1-aminoethenyl)-2-fluoro-6-methylphenyl]-2,7-naphthyridin-3-yl]amino]-6-methyl-5,8-dihydro-4H-pyrazolo[1,5-d][1,4]diazepin-7-one?
The canonical SMILES for 2-[[8-amino-6-[4-(1-aminoethenyl)-2-fluoro-6-methylphenyl]-2,7-naphthyridin-3-yl]amino]-6-methyl-5,8-dihydro-4H-pyrazolo[1,5-d][1,4]diazepin-7-one is C=C(N)c1cc(C)c(-c2cc3cc(Nc4cc5n(n4)CC(=O)N(C)CC5)ncc3c(N)n2)c(F)c1.
What is the InChIKey of 2-[[8-amino-6-[4-(1-aminoethenyl)-2-fluoro-6-methylphenyl]-2,7-naphthyridin-3-yl]amino]-6-methyl-5,8-dihydro-4H-pyrazolo[1,5-d][1,4]diazepin-7-one?
The InChIKey is YVJRCIFGTIWSCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25FN8O/c1-13-6-15(14(2)27)7-19(26)24(13)20-8-16-9-21(29-11-18(16)25(28)30-20)31-22-10-17-4-5-33(3)23(35)12-34(17)32-22/h6-11H,2,4-5,12,27H2,1,3H3,(H2,28,30)(H,29,31,32).
What are the key properties of 2-[[8-amino-6-[4-(1-aminoethenyl)-2-fluoro-6-methylphenyl]-2,7-naphthyridin-3-yl]amino]-6-methyl-5,8-dihydro-4H-pyrazolo[1,5-d][1,4]diazepin-7-one?
2-[[8-amino-6-[4-(1-aminoethenyl)-2-fluoro-6-methylphenyl]-2,7-naphthyridin-3-yl]amino]-6-methyl-5,8-dihydro-4H-pyrazolo[1,5-d][1,4]diazepin-7-one has a molecular weight of 472.53 g/mol, XLogP of 3.21, 4 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[8-amino-6-[4-(1-aminoethenyl)-2-fluoro-6-methylphenyl]-2,7-naphthyridin-3-yl]amino]-6-methyl-5,8-dihydro-4H-pyrazolo[1,5-d][1,4]diazepin-7-one is sourced from PubChem (CID 159846757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).