2-[[8-amino-6-[(1S)-1-(2-oxo-1-pyridinyl)ethyl]-2,7-naphthyridin-3-yl]amino]-6-propan-2-yl-5,8-dihydro-4H-pyrazolo[1,5-d][1,4]diazepin-7-one;2-[[8-amino-6-[(1R)-1-(2-oxo-1-pyridinyl)ethyl]-2,7-naphthyridin-3-yl]amino]-6-propan-2-yl-5,8-dihydro-4H-pyrazolo[1,5-d][1,4]diazepin-7-one

C50H56N16O4 — CID 159903844

About 2-[[8-amino-6-[(1S)-1-(2-oxo-1-pyridinyl)ethyl]-2,7-naphthyridin-3-yl]amino]-6-propan-2-yl-5,8-dihydro-4H-pyrazolo[1,5-d][1,4]diazepin-7-one;2-[[8-amino-6-[(1R)-1-(2-oxo-1-pyridinyl)ethyl]-2,7-naphthyridin-3-yl]amino]-6-propan-2-yl-5,8-dihydro-4H-pyrazolo[1,5-d][1,4]diazepin-7-one

2-[[8-amino-6-[(1S)-1-(2-oxo-1-pyridinyl)ethyl]-2,7-naphthyridin-3-yl]amino]-6-propan-2-yl-5,8-dihydro-4H-pyrazolo[1,5-d][1,4]diazepin-7-one;2-[[8-amino-6-[(1R)-1-(2-oxo-1-pyridinyl)ethyl]-2,7-naphthyridin-3-yl]amino]-6-propan-2-yl-5,8-dihydro-4H-pyrazolo[1,5-d][1,4]diazepin-7-one (PubChem CID 159903844) has the molecular formula C50H56N16O4 and a molecular weight of 945.11 g/mol. Its IUPAC name is 2-[[8-amino-6-[(1S)-1-(2-oxo-1-pyridinyl)ethyl]-2,7-naphthyridin-3-yl]amino]-6-propan-2-yl-5,8-dihydro-4H-pyrazolo[1,5-d][1,4]diazepin-7-one;2-[[8-amino-6-[(1R)-1-(2-oxo-1-pyridinyl)ethyl]-2,7-naphthyridin-3-yl]amino]-6-propan-2-yl-5,8-dihydro-4H-pyrazolo[1,5-d][1,4]diazepin-7-one.

Molecular Properties

• Compound Name: 2-[[8-amino-6-[(1S)-1-(2-oxo-1-pyridinyl)ethyl]-2,7-naphthyridin-3-yl]amino]-6-propan-2-yl-5,8-dihydro-4H-pyrazolo[1,5-d][1,4]diazepin-7-one;2-[[8-amino-6-[(1R)-1-(2-oxo-1-pyridinyl)ethyl]-2,7-naphthyridin-3-yl]amino]-6-propan-2-yl-5,8-dihydro-4H-pyrazolo[1,5-d][1,4]diazepin-7-one
• PubChem CID: 159903844
• Molecular Formula: C50H56N16O4
• Molecular Weight: 945.11 g/mol
• Exact Mass: 944.47
• IUPAC Name: 2-[[8-amino-6-[(1S)-1-(2-oxo-1-pyridinyl)ethyl]-2,7-naphthyridin-3-yl]amino]-6-propan-2-yl-5,8-dihydro-4H-pyrazolo[1,5-d][1,4]diazepin-7-one;2-[[8-amino-6-[(1R)-1-(2-oxo-1-pyridinyl)ethyl]-2,7-naphthyridin-3-yl]amino]-6-propan-2-yl-5,8-dihydro-4H-pyrazolo[1,5-d][1,4]diazepin-7-one
• SMILES: CC(C)N1CCc2cc(Nc3cc4cc([C@@H](C)n5ccccc5=O)nc(N)c4cn3)nn2CC1=O.CC(C)N1CCc2cc(Nc3cc4cc([C@H](C)n5ccccc5=O)nc(N)c4cn3)nn2CC1=O
• InChI: InChI=1S/2C25H28N8O2/c2*1-15(2)31-9-7-18-12-22(30-33(18)14-24(31)35)29-21-11-17-10-20(28-25(26)19(17)13-27-21)16(3)32-8-5-4-6-23(32)34/h2*4-6,8,10-13,15-16H,7,9,14H2,1-3H3,(H2,26,28)(H,27,29,30)/t2*16-/m10/s1
• InChIKey: NWHQHPAOXUICOK-RRHAQCGESA-N
• XLogP: 5.43
• TPSA: 247.92 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 18
• Rotatable Bonds: 10
• Heavy Atoms: 70
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	945.11
LogP ≤ 5	5.43
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	18

Frequently Asked Questions

What is the IUPAC name of 2-[[8-amino-6-[(1S)-1-(2-oxo-1-pyridinyl)ethyl]-2,7-naphthyridin-3-yl]amino]-6-propan-2-yl-5,8-dihydro-4H-pyrazolo[1,5-d][1,4]diazepin-7-one;2-[[8-amino-6-[(1R)-1-(2-oxo-1-pyridinyl)ethyl]-2,7-naphthyridin-3-yl]amino]-6-propan-2-yl-5,8-dihydro-4H-pyrazolo[1,5-d][1,4]diazepin-7-one?

The IUPAC name of 2-[[8-amino-6-[(1S)-1-(2-oxo-1-pyridinyl)ethyl]-2,7-naphthyridin-3-yl]amino]-6-propan-2-yl-5,8-dihydro-4H-pyrazolo[1,5-d][1,4]diazepin-7-one;2-[[8-amino-6-[(1R)-1-(2-oxo-1-pyridinyl)ethyl]-2,7-naphthyridin-3-yl]amino]-6-propan-2-yl-5,8-dihydro-4H-pyrazolo[1,5-d][1,4]diazepin-7-one (CID 159903844) is 2-[[8-amino-6-[(1S)-1-(2-oxo-1-pyridinyl)ethyl]-2,7-naphthyridin-3-yl]amino]-6-propan-2-yl-5,8-dihydro-4H-pyrazolo[1,5-d][1,4]diazepin-7-one;2-[[8-amino-6-[(1R)-1-(2-oxo-1-pyridinyl)ethyl]-2,7-naphthyridin-3-yl]amino]-6-propan-2-yl-5,8-dihydro-4H-pyrazolo[1,5-d][1,4]diazepin-7-one.

What is the SMILES notation for 2-[[8-amino-6-[(1S)-1-(2-oxo-1-pyridinyl)ethyl]-2,7-naphthyridin-3-yl]amino]-6-propan-2-yl-5,8-dihydro-4H-pyrazolo[1,5-d][1,4]diazepin-7-one;2-[[8-amino-6-[(1R)-1-(2-oxo-1-pyridinyl)ethyl]-2,7-naphthyridin-3-yl]amino]-6-propan-2-yl-5,8-dihydro-4H-pyrazolo[1,5-d][1,4]diazepin-7-one?

The canonical SMILES for 2-[[8-amino-6-[(1S)-1-(2-oxo-1-pyridinyl)ethyl]-2,7-naphthyridin-3-yl]amino]-6-propan-2-yl-5,8-dihydro-4H-pyrazolo[1,5-d][1,4]diazepin-7-one;2-[[8-amino-6-[(1R)-1-(2-oxo-1-pyridinyl)ethyl]-2,7-naphthyridin-3-yl]amino]-6-propan-2-yl-5,8-dihydro-4H-pyrazolo[1,5-d][1,4]diazepin-7-one is CC(C)N1CCc2cc(Nc3cc4cc([C@@H](C)n5ccccc5=O)nc(N)c4cn3)nn2CC1=O.CC(C)N1CCc2cc(Nc3cc4cc([C@H](C)n5ccccc5=O)nc(N)c4cn3)nn2CC1=O.

What is the InChIKey of 2-[[8-amino-6-[(1S)-1-(2-oxo-1-pyridinyl)ethyl]-2,7-naphthyridin-3-yl]amino]-6-propan-2-yl-5,8-dihydro-4H-pyrazolo[1,5-d][1,4]diazepin-7-one;2-[[8-amino-6-[(1R)-1-(2-oxo-1-pyridinyl)ethyl]-2,7-naphthyridin-3-yl]amino]-6-propan-2-yl-5,8-dihydro-4H-pyrazolo[1,5-d][1,4]diazepin-7-one?

The InChIKey is NWHQHPAOXUICOK-RRHAQCGESA-N. The full InChI is InChI=1S/2C25H28N8O2/c2*1-15(2)31-9-7-18-12-22(30-33(18)14-24(31)35)29-21-11-17-10-20(28-25(26)19(17)13-27-21)16(3)32-8-5-4-6-23(32)34/h2*4-6,8,10-13,15-16H,7,9,14H2,1-3H3,(H2,26,28)(H,27,29,30)/t2*16-/m10/s1.

What are the key properties of 2-[[8-amino-6-[(1S)-1-(2-oxo-1-pyridinyl)ethyl]-2,7-naphthyridin-3-yl]amino]-6-propan-2-yl-5,8-dihydro-4H-pyrazolo[1,5-d][1,4]diazepin-7-one;2-[[8-amino-6-[(1R)-1-(2-oxo-1-pyridinyl)ethyl]-2,7-naphthyridin-3-yl]amino]-6-propan-2-yl-5,8-dihydro-4H-pyrazolo[1,5-d][1,4]diazepin-7-one?

2-[[8-amino-6-[(1S)-1-(2-oxo-1-pyridinyl)ethyl]-2,7-naphthyridin-3-yl]amino]-6-propan-2-yl-5,8-dihydro-4H-pyrazolo[1,5-d][1,4]diazepin-7-one;2-[[8-amino-6-[(1R)-1-(2-oxo-1-pyridinyl)ethyl]-2,7-naphthyridin-3-yl]amino]-6-propan-2-yl-5,8-dihydro-4H-pyrazolo[1,5-d][1,4]diazepin-7-one has a molecular weight of 945.11 g/mol, XLogP of 5.43, 10 rotatable bonds, 4 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[8-amino-6-[(1S)-1-(2-oxo-1-pyridinyl)ethyl]-2,7-naphthyridin-3-yl]amino]-6-propan-2-yl-5,8-dihydro-4H-pyrazolo[1,5-d][1,4]diazepin-7-one;2-[[8-amino-6-[(1R)-1-(2-oxo-1-pyridinyl)ethyl]-2,7-naphthyridin-3-yl]amino]-6-propan-2-yl-5,8-dihydro-4H-pyrazolo[1,5-d][1,4]diazepin-7-one is sourced from PubChem (CID 159903844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).