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]-4,5,6,8-tetrahydropyrazolo[1,5-d][1,4]diazepin-7-one;bis(2-[[8-amino-6-(3-amino-2-methylphenyl)-2,7-naphthyridin-3-yl]amino]-6-(oxolan-3-yl)-5,8-dihydro-4H-pyrazolo[1,5-d][1,4]diazepin-7-one)

C101H104F2N32O6 — CID 159846755

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]-4,5,6,8-tetrahydropyrazolo[1,5-d][1,4]diazepin-7-one;bis(2-[[8-amino-6-(3-amino-2-methylphenyl)-2,7-naphthyridin-3-yl]amino]-6-(oxolan-3-yl)-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;2-[[8-amino-6-[4-(1-aminoethenyl)-2-fluoro-6-methylphenyl]-2,7-naphthyridin-3-yl]amino]-4,5,6,8-tetrahydropyrazolo[1,5-d][1,4]diazepin-7-one;bis(2-[[8-amino-6-(3-amino-2-methylphenyl)-2,7-naphthyridin-3-yl]amino]-6-(oxolan-3-yl)-5,8-dihydro-4H-pyrazolo[1,5-d][1,4]diazepin-7-one) (PubChem CID 159846755) has the molecular formula C101H104F2N32O6 and a molecular weight of 1900.16 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;2-[[8-amino-6-[4-(1-aminoethenyl)-2-fluoro-6-methylphenyl]-2,7-naphthyridin-3-yl]amino]-4,5,6,8-tetrahydropyrazolo[1,5-d][1,4]diazepin-7-one;bis(2-[[8-amino-6-(3-amino-2-methylphenyl)-2,7-naphthyridin-3-yl]amino]-6-(oxolan-3-yl)-5,8-dihydro-4H-pyrazolo[1,5-d][1,4]diazepin-7-one).

Molecular Properties

• Compound Name: 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]-4,5,6,8-tetrahydropyrazolo[1,5-d][1,4]diazepin-7-one;bis(2-[[8-amino-6-(3-amino-2-methylphenyl)-2,7-naphthyridin-3-yl]amino]-6-(oxolan-3-yl)-5,8-dihydro-4H-pyrazolo[1,5-d][1,4]diazepin-7-one)
• PubChem CID: 159846755
• Molecular Formula: C101H104F2N32O6
• Molecular Weight: 1900.16 g/mol
• Exact Mass: 1898.88
• IUPAC Name: 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]-4,5,6,8-tetrahydropyrazolo[1,5-d][1,4]diazepin-7-one;bis(2-[[8-amino-6-(3-amino-2-methylphenyl)-2,7-naphthyridin-3-yl]amino]-6-(oxolan-3-yl)-5,8-dihydro-4H-pyrazolo[1,5-d][1,4]diazepin-7-one)
• SMILES: C=C(N)c1cc(C)c(-c2cc3cc(Nc4cc5n(n4)CC(=O)N(C)CC5)ncc3c(N)n2)c(F)c1.C=C(N)c1cc(C)c(-c2cc3cc(Nc4cc5n(n4)CC(=O)NCC5)ncc3c(N)n2)c(F)c1.Cc1c(N)cccc1-c1cc2cc(Nc3cc4n(n3)CC(=O)N(C3CCOC3)CC4)ncc2c(N)n1.Cc1c(N)cccc1-c1cc2cc(Nc3cc4n(n3)CC(=O)N(C3CCOC3)CC4)ncc2c(N)n1
• InChI: InChI=1S/2C26H28N8O2.C25H25FN8O.C24H23FN8O/c2*1-15-19(3-2-4-21(15)27)22-9-16-10-23(29-12-20(16)26(28)30-22)31-24-11-17-5-7-33(18-6-8-36-14-18)25(35)13-34(17)32-24;1-13-6-15(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;1-12-5-14(13(2)26)6-18(25)23(12)19-7-15-8-20(29-10-17(15)24(27)30-19)31-21-9-16-3-4-28-22(34)11-33(16)32-21/h2*2-4,9-12,18H,5-8,13-14,27H2,1H3,(H2,28,30)(H,29,31,32);6-11H,2,4-5,12,27H2,1,3H3,(H2,28,30)(H,29,31,32);5-10H,2-4,11,26H2,1H3,(H2,27,30)(H,28,34)(H,29,31,32)
• InChIKey: NPKFTFIXEDNCNL-UHFFFAOYSA-N
• XLogP: 11.85
• TPSA: 539.17 Ų
• H-Bond Donors: 13
• H-Bond Acceptors: 34
• Rotatable Bonds: 16
• Heavy Atoms: 141
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1900.16
LogP ≤ 5	11.85
H-Bond Donors ≤ 5	13
H-Bond Acceptors ≤ 10	34

Computed Properties (RDKit)

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

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;2-[[8-amino-6-[4-(1-aminoethenyl)-2-fluoro-6-methylphenyl]-2,7-naphthyridin-3-yl]amino]-4,5,6,8-tetrahydropyrazolo[1,5-d][1,4]diazepin-7-one;bis(2-[[8-amino-6-(3-amino-2-methylphenyl)-2,7-naphthyridin-3-yl]amino]-6-(oxolan-3-yl)-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;2-[[8-amino-6-[4-(1-aminoethenyl)-2-fluoro-6-methylphenyl]-2,7-naphthyridin-3-yl]amino]-4,5,6,8-tetrahydropyrazolo[1,5-d][1,4]diazepin-7-one;bis(2-[[8-amino-6-(3-amino-2-methylphenyl)-2,7-naphthyridin-3-yl]amino]-6-(oxolan-3-yl)-5,8-dihydro-4H-pyrazolo[1,5-d][1,4]diazepin-7-one) (CID 159846755) 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;2-[[8-amino-6-[4-(1-aminoethenyl)-2-fluoro-6-methylphenyl]-2,7-naphthyridin-3-yl]amino]-4,5,6,8-tetrahydropyrazolo[1,5-d][1,4]diazepin-7-one;bis(2-[[8-amino-6-(3-amino-2-methylphenyl)-2,7-naphthyridin-3-yl]amino]-6-(oxolan-3-yl)-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;2-[[8-amino-6-[4-(1-aminoethenyl)-2-fluoro-6-methylphenyl]-2,7-naphthyridin-3-yl]amino]-4,5,6,8-tetrahydropyrazolo[1,5-d][1,4]diazepin-7-one;bis(2-[[8-amino-6-(3-amino-2-methylphenyl)-2,7-naphthyridin-3-yl]amino]-6-(oxolan-3-yl)-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;2-[[8-amino-6-[4-(1-aminoethenyl)-2-fluoro-6-methylphenyl]-2,7-naphthyridin-3-yl]amino]-4,5,6,8-tetrahydropyrazolo[1,5-d][1,4]diazepin-7-one;bis(2-[[8-amino-6-(3-amino-2-methylphenyl)-2,7-naphthyridin-3-yl]amino]-6-(oxolan-3-yl)-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.C=C(N)c1cc(C)c(-c2cc3cc(Nc4cc5n(n4)CC(=O)NCC5)ncc3c(N)n2)c(F)c1.Cc1c(N)cccc1-c1cc2cc(Nc3cc4n(n3)CC(=O)N(C3CCOC3)CC4)ncc2c(N)n1.Cc1c(N)cccc1-c1cc2cc(Nc3cc4n(n3)CC(=O)N(C3CCOC3)CC4)ncc2c(N)n1.

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

The InChIKey is NPKFTFIXEDNCNL-UHFFFAOYSA-N. The full InChI is InChI=1S/2C26H28N8O2.C25H25FN8O.C24H23FN8O/c2*1-15-19(3-2-4-21(15)27)22-9-16-10-23(29-12-20(16)26(28)30-22)31-24-11-17-5-7-33(18-6-8-36-14-18)25(35)13-34(17)32-24;1-13-6-15(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;1-12-5-14(13(2)26)6-18(25)23(12)19-7-15-8-20(29-10-17(15)24(27)30-19)31-21-9-16-3-4-28-22(34)11-33(16)32-21/h2*2-4,9-12,18H,5-8,13-14,27H2,1H3,(H2,28,30)(H,29,31,32);6-11H,2,4-5,12,27H2,1,3H3,(H2,28,30)(H,29,31,32);5-10H,2-4,11,26H2,1H3,(H2,27,30)(H,28,34)(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]-4,5,6,8-tetrahydropyrazolo[1,5-d][1,4]diazepin-7-one;bis(2-[[8-amino-6-(3-amino-2-methylphenyl)-2,7-naphthyridin-3-yl]amino]-6-(oxolan-3-yl)-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;2-[[8-amino-6-[4-(1-aminoethenyl)-2-fluoro-6-methylphenyl]-2,7-naphthyridin-3-yl]amino]-4,5,6,8-tetrahydropyrazolo[1,5-d][1,4]diazepin-7-one;bis(2-[[8-amino-6-(3-amino-2-methylphenyl)-2,7-naphthyridin-3-yl]amino]-6-(oxolan-3-yl)-5,8-dihydro-4H-pyrazolo[1,5-d][1,4]diazepin-7-one) has a molecular weight of 1900.16 g/mol, XLogP of 11.85, 16 rotatable bonds, 13 hydrogen bond donors, and 34 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;2-[[8-amino-6-[4-(1-aminoethenyl)-2-fluoro-6-methylphenyl]-2,7-naphthyridin-3-yl]amino]-4,5,6,8-tetrahydropyrazolo[1,5-d][1,4]diazepin-7-one;bis(2-[[8-amino-6-(3-amino-2-methylphenyl)-2,7-naphthyridin-3-yl]amino]-6-(oxolan-3-yl)-5,8-dihydro-4H-pyrazolo[1,5-d][1,4]diazepin-7-one) is sourced from PubChem (CID 159846755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).