6-(2-aminopyrimidin-5-yl)-2-[[3-(hydroxymethyl)oxetan-3-yl]methyl]-8-[(1-methylcyclobutyl)amino]-2,7-naphthyridin-1-one

C22H26N6O3 — CID 58167409

IUPAC6-(2-aminopyrimidin-5-yl)-2-[[3-(hydroxymethyl)oxetan-3-yl]methyl]-8-[(1-methylcyclobutyl)amino]-2,7-naphthyridin-1-one
SMILESCC1(Nc2nc(-c3cnc(N)nc3)cc3ccn(CC4(CO)COC4)c(=O)c23)CCC1
InChIInChI=1S/C22H26N6O3/c1-21(4-2-5-21)27-18-17-14(7-16(26-18)15-8-24-20(23)25-9-15)3-6-28(19(17)30)10-22(11-29)12-31-13-22/h3,6-9,29H,2,4-5,10-13H2,1H3,(H,26,27)(H2,23,24,25)
InChIKeyNOSNLIZFBJNAKM-UHFFFAOYSA-N
MW422.49 g/mol
LogP1.80
Rot. Bonds6

About 6-(2-aminopyrimidin-5-yl)-2-[[3-(hydroxymethyl)oxetan-3-yl]methyl]-8-[(1-methylcyclobutyl)amino]-2,7-naphthyridin-1-one

6-(2-aminopyrimidin-5-yl)-2-[[3-(hydroxymethyl)oxetan-3-yl]methyl]-8-[(1-methylcyclobutyl)amino]-2,7-naphthyridin-1-one (PubChem CID 58167409) has the molecular formula C22H26N6O3 and a molecular weight of 422.49 g/mol. Its IUPAC name is 6-(2-aminopyrimidin-5-yl)-2-[[3-(hydroxymethyl)oxetan-3-yl]methyl]-8-[(1-methylcyclobutyl)amino]-2,7-naphthyridin-1-one.

Molecular Properties

Compound Name6-(2-aminopyrimidin-5-yl)-2-[[3-(hydroxymethyl)oxetan-3-yl]methyl]-8-[(1-methylcyclobutyl)amino]-2,7-naphthyridin-1-one
PubChem CID58167409
Molecular FormulaC22H26N6O3
Molecular Weight422.49 g/mol
Exact Mass422.21
IUPAC Name6-(2-aminopyrimidin-5-yl)-2-[[3-(hydroxymethyl)oxetan-3-yl]methyl]-8-[(1-methylcyclobutyl)amino]-2,7-naphthyridin-1-one
SMILESCC1(Nc2nc(-c3cnc(N)nc3)cc3ccn(CC4(CO)COC4)c(=O)c23)CCC1
InChIInChI=1S/C22H26N6O3/c1-21(4-2-5-21)27-18-17-14(7-16(26-18)15-8-24-20(23)25-9-15)3-6-28(19(17)30)10-22(11-29)12-31-13-22/h3,6-9,29H,2,4-5,10-13H2,1H3,(H,26,27)(H2,23,24,25)
InChIKeyNOSNLIZFBJNAKM-UHFFFAOYSA-N
XLogP1.80
TPSA128.18 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.49
LogP ≤ 51.80
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 6-(2-aminopyrimidin-5-yl)-2-[[3-(hydroxymethyl)oxetan-3-yl]methyl]-8-[(1-methylcyclobutyl)amino]-2,7-naphthyridin-1-one?
The IUPAC name of 6-(2-aminopyrimidin-5-yl)-2-[[3-(hydroxymethyl)oxetan-3-yl]methyl]-8-[(1-methylcyclobutyl)amino]-2,7-naphthyridin-1-one (CID 58167409) is 6-(2-aminopyrimidin-5-yl)-2-[[3-(hydroxymethyl)oxetan-3-yl]methyl]-8-[(1-methylcyclobutyl)amino]-2,7-naphthyridin-1-one.
What is the SMILES notation for 6-(2-aminopyrimidin-5-yl)-2-[[3-(hydroxymethyl)oxetan-3-yl]methyl]-8-[(1-methylcyclobutyl)amino]-2,7-naphthyridin-1-one?
The canonical SMILES for 6-(2-aminopyrimidin-5-yl)-2-[[3-(hydroxymethyl)oxetan-3-yl]methyl]-8-[(1-methylcyclobutyl)amino]-2,7-naphthyridin-1-one is CC1(Nc2nc(-c3cnc(N)nc3)cc3ccn(CC4(CO)COC4)c(=O)c23)CCC1.
What is the InChIKey of 6-(2-aminopyrimidin-5-yl)-2-[[3-(hydroxymethyl)oxetan-3-yl]methyl]-8-[(1-methylcyclobutyl)amino]-2,7-naphthyridin-1-one?
The InChIKey is NOSNLIZFBJNAKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N6O3/c1-21(4-2-5-21)27-18-17-14(7-16(26-18)15-8-24-20(23)25-9-15)3-6-28(19(17)30)10-22(11-29)12-31-13-22/h3,6-9,29H,2,4-5,10-13H2,1H3,(H,26,27)(H2,23,24,25).
What are the key properties of 6-(2-aminopyrimidin-5-yl)-2-[[3-(hydroxymethyl)oxetan-3-yl]methyl]-8-[(1-methylcyclobutyl)amino]-2,7-naphthyridin-1-one?
6-(2-aminopyrimidin-5-yl)-2-[[3-(hydroxymethyl)oxetan-3-yl]methyl]-8-[(1-methylcyclobutyl)amino]-2,7-naphthyridin-1-one has a molecular weight of 422.49 g/mol, XLogP of 1.80, 6 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(2-aminopyrimidin-5-yl)-2-[[3-(hydroxymethyl)oxetan-3-yl]methyl]-8-[(1-methylcyclobutyl)amino]-2,7-naphthyridin-1-one is sourced from PubChem (CID 58167409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).