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

C22H23N9O3 — CID 135344704

About 2-[[8-amino-6-[5-(hydroxymethyl)-6-methyl-4-oxopyrimidin-1-yl]-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-[5-(hydroxymethyl)-6-methyl-4-oxopyrimidin-1-yl]-2,7-naphthyridin-3-yl]amino]-6-methyl-5,8-dihydro-4H-pyrazolo[1,5-d][1,4]diazepin-7-one (PubChem CID 135344704) has the molecular formula C22H23N9O3 and a molecular weight of 461.49 g/mol. Its IUPAC name is 2-[[8-amino-6-[5-(hydroxymethyl)-6-methyl-4-oxopyrimidin-1-yl]-2,7-naphthyridin-3-yl]amino]-6-methyl-5,8-dihydro-4H-pyrazolo[1,5-d][1,4]diazepin-7-one.

Molecular Properties

• Compound Name: 2-[[8-amino-6-[5-(hydroxymethyl)-6-methyl-4-oxopyrimidin-1-yl]-2,7-naphthyridin-3-yl]amino]-6-methyl-5,8-dihydro-4H-pyrazolo[1,5-d][1,4]diazepin-7-one
• PubChem CID: 135344704
• Molecular Formula: C22H23N9O3
• Molecular Weight: 461.49 g/mol
• Exact Mass: 461.19
• IUPAC Name: 2-[[8-amino-6-[5-(hydroxymethyl)-6-methyl-4-oxopyrimidin-1-yl]-2,7-naphthyridin-3-yl]amino]-6-methyl-5,8-dihydro-4H-pyrazolo[1,5-d][1,4]diazepin-7-one
• SMILES: Cc1c(CO)c(=O)ncn1-c1cc2cc(Nc3cc4n(n3)CC(=O)N(C)CC4)ncc2c(N)n1
• InChI: InChI=1S/C22H23N9O3/c1-12-16(10-32)22(34)25-11-30(12)19-6-13-5-17(24-8-15(13)21(23)27-19)26-18-7-14-3-4-29(2)20(33)9-31(14)28-18/h5-8,11,32H,3-4,9-10H2,1-2H3,(H2,23,27)(H,24,26,28)
• InChIKey: ARLRCBFGGUTCJH-UHFFFAOYSA-N
• XLogP: 0.51
• TPSA: 157.08 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 4
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	461.49
LogP ≤ 5	0.51
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of 2-[[8-amino-6-[5-(hydroxymethyl)-6-methyl-4-oxopyrimidin-1-yl]-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-[5-(hydroxymethyl)-6-methyl-4-oxopyrimidin-1-yl]-2,7-naphthyridin-3-yl]amino]-6-methyl-5,8-dihydro-4H-pyrazolo[1,5-d][1,4]diazepin-7-one (CID 135344704) is 2-[[8-amino-6-[5-(hydroxymethyl)-6-methyl-4-oxopyrimidin-1-yl]-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-[5-(hydroxymethyl)-6-methyl-4-oxopyrimidin-1-yl]-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-[5-(hydroxymethyl)-6-methyl-4-oxopyrimidin-1-yl]-2,7-naphthyridin-3-yl]amino]-6-methyl-5,8-dihydro-4H-pyrazolo[1,5-d][1,4]diazepin-7-one is Cc1c(CO)c(=O)ncn1-c1cc2cc(Nc3cc4n(n3)CC(=O)N(C)CC4)ncc2c(N)n1.

What is the InChIKey of 2-[[8-amino-6-[5-(hydroxymethyl)-6-methyl-4-oxopyrimidin-1-yl]-2,7-naphthyridin-3-yl]amino]-6-methyl-5,8-dihydro-4H-pyrazolo[1,5-d][1,4]diazepin-7-one?

The InChIKey is ARLRCBFGGUTCJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23N9O3/c1-12-16(10-32)22(34)25-11-30(12)19-6-13-5-17(24-8-15(13)21(23)27-19)26-18-7-14-3-4-29(2)20(33)9-31(14)28-18/h5-8,11,32H,3-4,9-10H2,1-2H3,(H2,23,27)(H,24,26,28).

What are the key properties of 2-[[8-amino-6-[5-(hydroxymethyl)-6-methyl-4-oxopyrimidin-1-yl]-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-[5-(hydroxymethyl)-6-methyl-4-oxopyrimidin-1-yl]-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 461.49 g/mol, XLogP of 0.51, 4 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[8-amino-6-[5-(hydroxymethyl)-6-methyl-4-oxopyrimidin-1-yl]-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 135344704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).