2-[[8-amino-6-(8-methyl-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-7-yl)-2,7-naphthyridin-3-yl]amino]-6-[(2S)-1-methoxypropan-2-yl]-5,8-dihydro-4H-pyrazolo[1,5-d][1,4]diazepin-7-one;2-[[8-amino-6-(8-methyl-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-7-yl)-2,7-naphthyridin-3-yl]amino]-6-[(2R)-1-methoxypropan-2-yl]-5,8-dihydro-4H-pyrazolo[1,5-d][1,4]diazepin-7-one

C54H62N18O6 — CID 158457075

About 2-[[8-amino-6-(8-methyl-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-7-yl)-2,7-naphthyridin-3-yl]amino]-6-[(2S)-1-methoxypropan-2-yl]-5,8-dihydro-4H-pyrazolo[1,5-d][1,4]diazepin-7-one;2-[[8-amino-6-(8-methyl-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-7-yl)-2,7-naphthyridin-3-yl]amino]-6-[(2R)-1-methoxypropan-2-yl]-5,8-dihydro-4H-pyrazolo[1,5-d][1,4]diazepin-7-one

2-[[8-amino-6-(8-methyl-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-7-yl)-2,7-naphthyridin-3-yl]amino]-6-[(2S)-1-methoxypropan-2-yl]-5,8-dihydro-4H-pyrazolo[1,5-d][1,4]diazepin-7-one;2-[[8-amino-6-(8-methyl-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-7-yl)-2,7-naphthyridin-3-yl]amino]-6-[(2R)-1-methoxypropan-2-yl]-5,8-dihydro-4H-pyrazolo[1,5-d][1,4]diazepin-7-one (PubChem CID 158457075) has the molecular formula C54H62N18O6 and a molecular weight of 1059.21 g/mol. Its IUPAC name is 2-[[8-amino-6-(8-methyl-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-7-yl)-2,7-naphthyridin-3-yl]amino]-6-[(2S)-1-methoxypropan-2-yl]-5,8-dihydro-4H-pyrazolo[1,5-d][1,4]diazepin-7-one;2-[[8-amino-6-(8-methyl-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-7-yl)-2,7-naphthyridin-3-yl]amino]-6-[(2R)-1-methoxypropan-2-yl]-5,8-dihydro-4H-pyrazolo[1,5-d][1,4]diazepin-7-one.

Molecular Properties

• Compound Name: 2-[[8-amino-6-(8-methyl-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-7-yl)-2,7-naphthyridin-3-yl]amino]-6-[(2S)-1-methoxypropan-2-yl]-5,8-dihydro-4H-pyrazolo[1,5-d][1,4]diazepin-7-one;2-[[8-amino-6-(8-methyl-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-7-yl)-2,7-naphthyridin-3-yl]amino]-6-[(2R)-1-methoxypropan-2-yl]-5,8-dihydro-4H-pyrazolo[1,5-d][1,4]diazepin-7-one
• PubChem CID: 158457075
• Molecular Formula: C54H62N18O6
• Molecular Weight: 1059.21 g/mol
• Exact Mass: 1058.51
• IUPAC Name: 2-[[8-amino-6-(8-methyl-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-7-yl)-2,7-naphthyridin-3-yl]amino]-6-[(2S)-1-methoxypropan-2-yl]-5,8-dihydro-4H-pyrazolo[1,5-d][1,4]diazepin-7-one;2-[[8-amino-6-(8-methyl-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-7-yl)-2,7-naphthyridin-3-yl]amino]-6-[(2R)-1-methoxypropan-2-yl]-5,8-dihydro-4H-pyrazolo[1,5-d][1,4]diazepin-7-one
• SMILES: COC[C@@H](C)N1CCc2cc(Nc3cc4cc(-c5cnc6c(c5C)NCCO6)nc(N)c4cn3)nn2CC1=O.COC[C@H](C)N1CCc2cc(Nc3cc4cc(-c5cnc6c(c5C)NCCO6)nc(N)c4cn3)nn2CC1=O
• InChI: InChI=1S/2C27H31N9O3/c2*1-15(14-38-3)35-6-4-18-10-23(34-36(18)13-24(35)37)33-22-9-17-8-21(32-26(28)20(17)12-30-22)19-11-31-27-25(16(19)2)29-5-7-39-27/h2*8-12,15,29H,4-7,13-14H2,1-3H3,(H2,28,32)(H,30,33,34)/t2*15-/m10/s1
• InChIKey: HERZDIGTDVUGFL-ZWZQDMJTSA-N
• XLogP: 5.49
• TPSA: 290.68 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 22
• Rotatable Bonds: 12
• Heavy Atoms: 78
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1059.21
LogP ≤ 5	5.49
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	22

Frequently Asked Questions

What is the IUPAC name of 2-[[8-amino-6-(8-methyl-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-7-yl)-2,7-naphthyridin-3-yl]amino]-6-[(2S)-1-methoxypropan-2-yl]-5,8-dihydro-4H-pyrazolo[1,5-d][1,4]diazepin-7-one;2-[[8-amino-6-(8-methyl-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-7-yl)-2,7-naphthyridin-3-yl]amino]-6-[(2R)-1-methoxypropan-2-yl]-5,8-dihydro-4H-pyrazolo[1,5-d][1,4]diazepin-7-one?

The IUPAC name of 2-[[8-amino-6-(8-methyl-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-7-yl)-2,7-naphthyridin-3-yl]amino]-6-[(2S)-1-methoxypropan-2-yl]-5,8-dihydro-4H-pyrazolo[1,5-d][1,4]diazepin-7-one;2-[[8-amino-6-(8-methyl-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-7-yl)-2,7-naphthyridin-3-yl]amino]-6-[(2R)-1-methoxypropan-2-yl]-5,8-dihydro-4H-pyrazolo[1,5-d][1,4]diazepin-7-one (CID 158457075) is 2-[[8-amino-6-(8-methyl-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-7-yl)-2,7-naphthyridin-3-yl]amino]-6-[(2S)-1-methoxypropan-2-yl]-5,8-dihydro-4H-pyrazolo[1,5-d][1,4]diazepin-7-one;2-[[8-amino-6-(8-methyl-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-7-yl)-2,7-naphthyridin-3-yl]amino]-6-[(2R)-1-methoxypropan-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-(8-methyl-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-7-yl)-2,7-naphthyridin-3-yl]amino]-6-[(2S)-1-methoxypropan-2-yl]-5,8-dihydro-4H-pyrazolo[1,5-d][1,4]diazepin-7-one;2-[[8-amino-6-(8-methyl-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-7-yl)-2,7-naphthyridin-3-yl]amino]-6-[(2R)-1-methoxypropan-2-yl]-5,8-dihydro-4H-pyrazolo[1,5-d][1,4]diazepin-7-one?

The canonical SMILES for 2-[[8-amino-6-(8-methyl-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-7-yl)-2,7-naphthyridin-3-yl]amino]-6-[(2S)-1-methoxypropan-2-yl]-5,8-dihydro-4H-pyrazolo[1,5-d][1,4]diazepin-7-one;2-[[8-amino-6-(8-methyl-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-7-yl)-2,7-naphthyridin-3-yl]amino]-6-[(2R)-1-methoxypropan-2-yl]-5,8-dihydro-4H-pyrazolo[1,5-d][1,4]diazepin-7-one is COC[C@@H](C)N1CCc2cc(Nc3cc4cc(-c5cnc6c(c5C)NCCO6)nc(N)c4cn3)nn2CC1=O.COC[C@H](C)N1CCc2cc(Nc3cc4cc(-c5cnc6c(c5C)NCCO6)nc(N)c4cn3)nn2CC1=O.

What is the InChIKey of 2-[[8-amino-6-(8-methyl-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-7-yl)-2,7-naphthyridin-3-yl]amino]-6-[(2S)-1-methoxypropan-2-yl]-5,8-dihydro-4H-pyrazolo[1,5-d][1,4]diazepin-7-one;2-[[8-amino-6-(8-methyl-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-7-yl)-2,7-naphthyridin-3-yl]amino]-6-[(2R)-1-methoxypropan-2-yl]-5,8-dihydro-4H-pyrazolo[1,5-d][1,4]diazepin-7-one?

The InChIKey is HERZDIGTDVUGFL-ZWZQDMJTSA-N. The full InChI is InChI=1S/2C27H31N9O3/c2*1-15(14-38-3)35-6-4-18-10-23(34-36(18)13-24(35)37)33-22-9-17-8-21(32-26(28)20(17)12-30-22)19-11-31-27-25(16(19)2)29-5-7-39-27/h2*8-12,15,29H,4-7,13-14H2,1-3H3,(H2,28,32)(H,30,33,34)/t2*15-/m10/s1.

What are the key properties of 2-[[8-amino-6-(8-methyl-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-7-yl)-2,7-naphthyridin-3-yl]amino]-6-[(2S)-1-methoxypropan-2-yl]-5,8-dihydro-4H-pyrazolo[1,5-d][1,4]diazepin-7-one;2-[[8-amino-6-(8-methyl-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-7-yl)-2,7-naphthyridin-3-yl]amino]-6-[(2R)-1-methoxypropan-2-yl]-5,8-dihydro-4H-pyrazolo[1,5-d][1,4]diazepin-7-one?

2-[[8-amino-6-(8-methyl-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-7-yl)-2,7-naphthyridin-3-yl]amino]-6-[(2S)-1-methoxypropan-2-yl]-5,8-dihydro-4H-pyrazolo[1,5-d][1,4]diazepin-7-one;2-[[8-amino-6-(8-methyl-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-7-yl)-2,7-naphthyridin-3-yl]amino]-6-[(2R)-1-methoxypropan-2-yl]-5,8-dihydro-4H-pyrazolo[1,5-d][1,4]diazepin-7-one has a molecular weight of 1059.21 g/mol, XLogP of 5.49, 12 rotatable bonds, 6 hydrogen bond donors, and 22 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[8-amino-6-(8-methyl-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-7-yl)-2,7-naphthyridin-3-yl]amino]-6-[(2S)-1-methoxypropan-2-yl]-5,8-dihydro-4H-pyrazolo[1,5-d][1,4]diazepin-7-one;2-[[8-amino-6-(8-methyl-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-7-yl)-2,7-naphthyridin-3-yl]amino]-6-[(2R)-1-methoxypropan-2-yl]-5,8-dihydro-4H-pyrazolo[1,5-d][1,4]diazepin-7-one is sourced from PubChem (CID 158457075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).