1-[2-amino-4-(cyclopropylamino)-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]-4-(1,2,4-triazol-1-yl)butan-1-one

C17H24N8O — CID 56905322

IUPAC1-[2-amino-4-(cyclopropylamino)-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]-4-(1,2,4-triazol-1-yl)butan-1-one
SMILESNc1nc2c(c(NC3CC3)n1)CCN(C(=O)CCCn1cncn1)CC2
InChIInChI=1S/C17H24N8O/c18-17-22-14-6-9-24(15(26)2-1-7-25-11-19-10-20-25)8-5-13(14)16(23-17)21-12-3-4-12/h10-12H,1-9H2,(H3,18,21,22,23)
InChIKeyOBJJQNJIDDWKPG-UHFFFAOYSA-N
MW356.43 g/mol
LogP0.63
Rot. Bonds6

About 1-[2-amino-4-(cyclopropylamino)-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]-4-(1,2,4-triazol-1-yl)butan-1-one

1-[2-amino-4-(cyclopropylamino)-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]-4-(1,2,4-triazol-1-yl)butan-1-one (PubChem CID 56905322) has the molecular formula C17H24N8O and a molecular weight of 356.43 g/mol. Its IUPAC name is 1-[2-amino-4-(cyclopropylamino)-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]-4-(1,2,4-triazol-1-yl)butan-1-one.

Molecular Properties

Compound Name1-[2-amino-4-(cyclopropylamino)-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]-4-(1,2,4-triazol-1-yl)butan-1-one
PubChem CID56905322
Molecular FormulaC17H24N8O
Molecular Weight356.43 g/mol
Exact Mass356.21
IUPAC Name1-[2-amino-4-(cyclopropylamino)-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]-4-(1,2,4-triazol-1-yl)butan-1-one
SMILESNc1nc2c(c(NC3CC3)n1)CCN(C(=O)CCCn1cncn1)CC2
InChIInChI=1S/C17H24N8O/c18-17-22-14-6-9-24(15(26)2-1-7-25-11-19-10-20-25)8-5-13(14)16(23-17)21-12-3-4-12/h10-12H,1-9H2,(H3,18,21,22,23)
InChIKeyOBJJQNJIDDWKPG-UHFFFAOYSA-N
XLogP0.63
TPSA114.85 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.43
LogP ≤ 50.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 1-[2-amino-4-(cyclopropylamino)-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]-4-(1,2,4-triazol-1-yl)butan-1-one?
The IUPAC name of 1-[2-amino-4-(cyclopropylamino)-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]-4-(1,2,4-triazol-1-yl)butan-1-one (CID 56905322) is 1-[2-amino-4-(cyclopropylamino)-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]-4-(1,2,4-triazol-1-yl)butan-1-one.
What is the SMILES notation for 1-[2-amino-4-(cyclopropylamino)-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]-4-(1,2,4-triazol-1-yl)butan-1-one?
The canonical SMILES for 1-[2-amino-4-(cyclopropylamino)-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]-4-(1,2,4-triazol-1-yl)butan-1-one is Nc1nc2c(c(NC3CC3)n1)CCN(C(=O)CCCn1cncn1)CC2.
What is the InChIKey of 1-[2-amino-4-(cyclopropylamino)-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]-4-(1,2,4-triazol-1-yl)butan-1-one?
The InChIKey is OBJJQNJIDDWKPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24N8O/c18-17-22-14-6-9-24(15(26)2-1-7-25-11-19-10-20-25)8-5-13(14)16(23-17)21-12-3-4-12/h10-12H,1-9H2,(H3,18,21,22,23).
What are the key properties of 1-[2-amino-4-(cyclopropylamino)-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]-4-(1,2,4-triazol-1-yl)butan-1-one?
1-[2-amino-4-(cyclopropylamino)-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]-4-(1,2,4-triazol-1-yl)butan-1-one has a molecular weight of 356.43 g/mol, XLogP of 0.63, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-amino-4-(cyclopropylamino)-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]-4-(1,2,4-triazol-1-yl)butan-1-one is sourced from PubChem (CID 56905322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).