1-acetyl-4'-amino-5'-(2-amino-1,3-benzoxazol-5-yl)spiro[azetidine-3,7'-pyrrolo[3,2-d]pyrimidine]-6'-one

C17H15N7O3 — CID 142608602

IUPAC1-acetyl-4'-amino-5'-(2-amino-1,3-benzoxazol-5-yl)spiro[azetidine-3,7'-pyrrolo[3,2-d]pyrimidine]-6'-one
SMILESCC(=O)N1CC2(C1)C(=O)N(c1ccc3oc(N)nc3c1)c1c(N)ncnc12
InChIInChI=1S/C17H15N7O3/c1-8(25)23-5-17(6-23)13-12(14(18)21-7-20-13)24(15(17)26)9-2-3-11-10(4-9)22-16(19)27-11/h2-4,7H,5-6H2,1H3,(H2,19,22)(H2,18,20,21)
InChIKeyHQJDNRHPYPDKEB-UHFFFAOYSA-N
MW365.35 g/mol
LogP0.56
Rot. Bonds1

About 1-acetyl-4'-amino-5'-(2-amino-1,3-benzoxazol-5-yl)spiro[azetidine-3,7'-pyrrolo[3,2-d]pyrimidine]-6'-one

1-acetyl-4'-amino-5'-(2-amino-1,3-benzoxazol-5-yl)spiro[azetidine-3,7'-pyrrolo[3,2-d]pyrimidine]-6'-one (PubChem CID 142608602) has the molecular formula C17H15N7O3 and a molecular weight of 365.35 g/mol. Its IUPAC name is 1-acetyl-4'-amino-5'-(2-amino-1,3-benzoxazol-5-yl)spiro[azetidine-3,7'-pyrrolo[3,2-d]pyrimidine]-6'-one.

Molecular Properties

Compound Name1-acetyl-4'-amino-5'-(2-amino-1,3-benzoxazol-5-yl)spiro[azetidine-3,7'-pyrrolo[3,2-d]pyrimidine]-6'-one
PubChem CID142608602
Molecular FormulaC17H15N7O3
Molecular Weight365.35 g/mol
Exact Mass365.12
IUPAC Name1-acetyl-4'-amino-5'-(2-amino-1,3-benzoxazol-5-yl)spiro[azetidine-3,7'-pyrrolo[3,2-d]pyrimidine]-6'-one
SMILESCC(=O)N1CC2(C1)C(=O)N(c1ccc3oc(N)nc3c1)c1c(N)ncnc12
InChIInChI=1S/C17H15N7O3/c1-8(25)23-5-17(6-23)13-12(14(18)21-7-20-13)24(15(17)26)9-2-3-11-10(4-9)22-16(19)27-11/h2-4,7H,5-6H2,1H3,(H2,19,22)(H2,18,20,21)
InChIKeyHQJDNRHPYPDKEB-UHFFFAOYSA-N
XLogP0.56
TPSA144.47 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds1
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.35
LogP ≤ 50.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 1-acetyl-4'-amino-5'-(2-amino-1,3-benzoxazol-5-yl)spiro[azetidine-3,7'-pyrrolo[3,2-d]pyrimidine]-6'-one?
The IUPAC name of 1-acetyl-4'-amino-5'-(2-amino-1,3-benzoxazol-5-yl)spiro[azetidine-3,7'-pyrrolo[3,2-d]pyrimidine]-6'-one (CID 142608602) is 1-acetyl-4'-amino-5'-(2-amino-1,3-benzoxazol-5-yl)spiro[azetidine-3,7'-pyrrolo[3,2-d]pyrimidine]-6'-one.
What is the SMILES notation for 1-acetyl-4'-amino-5'-(2-amino-1,3-benzoxazol-5-yl)spiro[azetidine-3,7'-pyrrolo[3,2-d]pyrimidine]-6'-one?
The canonical SMILES for 1-acetyl-4'-amino-5'-(2-amino-1,3-benzoxazol-5-yl)spiro[azetidine-3,7'-pyrrolo[3,2-d]pyrimidine]-6'-one is CC(=O)N1CC2(C1)C(=O)N(c1ccc3oc(N)nc3c1)c1c(N)ncnc12.
What is the InChIKey of 1-acetyl-4'-amino-5'-(2-amino-1,3-benzoxazol-5-yl)spiro[azetidine-3,7'-pyrrolo[3,2-d]pyrimidine]-6'-one?
The InChIKey is HQJDNRHPYPDKEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15N7O3/c1-8(25)23-5-17(6-23)13-12(14(18)21-7-20-13)24(15(17)26)9-2-3-11-10(4-9)22-16(19)27-11/h2-4,7H,5-6H2,1H3,(H2,19,22)(H2,18,20,21).
What are the key properties of 1-acetyl-4'-amino-5'-(2-amino-1,3-benzoxazol-5-yl)spiro[azetidine-3,7'-pyrrolo[3,2-d]pyrimidine]-6'-one?
1-acetyl-4'-amino-5'-(2-amino-1,3-benzoxazol-5-yl)spiro[azetidine-3,7'-pyrrolo[3,2-d]pyrimidine]-6'-one has a molecular weight of 365.35 g/mol, XLogP of 0.56, 1 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-acetyl-4'-amino-5'-(2-amino-1,3-benzoxazol-5-yl)spiro[azetidine-3,7'-pyrrolo[3,2-d]pyrimidine]-6'-one is sourced from PubChem (CID 142608602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).