4-amino-7-[5-(azepan-1-yl)pentyl]-2-(butylamino)-5H-pyrrolo[2,3-d]pyrimidin-6-one

C21H36N6O — CID 58082101

IUPAC4-amino-7-[5-(azepan-1-yl)pentyl]-2-(butylamino)-5H-pyrrolo[2,3-d]pyrimidin-6-one
SMILESCCCCNc1nc(N)c2c(n1)N(CCCCCN1CCCCCC1)C(=O)C2
InChIInChI=1S/C21H36N6O/c1-2-3-11-23-21-24-19(22)17-16-18(28)27(20(17)25-21)15-10-6-9-14-26-12-7-4-5-8-13-26/h2-16H2,1H3,(H3,22,23,24,25)
InChIKeyAFIDYMMXJLBDOT-UHFFFAOYSA-N
MW388.56 g/mol
LogP3.21
Rot. Bonds10

About 4-amino-7-[5-(azepan-1-yl)pentyl]-2-(butylamino)-5H-pyrrolo[2,3-d]pyrimidin-6-one

4-amino-7-[5-(azepan-1-yl)pentyl]-2-(butylamino)-5H-pyrrolo[2,3-d]pyrimidin-6-one (PubChem CID 58082101) has the molecular formula C21H36N6O and a molecular weight of 388.56 g/mol. Its IUPAC name is 4-amino-7-[5-(azepan-1-yl)pentyl]-2-(butylamino)-5H-pyrrolo[2,3-d]pyrimidin-6-one.

Molecular Properties

Compound Name4-amino-7-[5-(azepan-1-yl)pentyl]-2-(butylamino)-5H-pyrrolo[2,3-d]pyrimidin-6-one
PubChem CID58082101
Molecular FormulaC21H36N6O
Molecular Weight388.56 g/mol
Exact Mass388.30
IUPAC Name4-amino-7-[5-(azepan-1-yl)pentyl]-2-(butylamino)-5H-pyrrolo[2,3-d]pyrimidin-6-one
SMILESCCCCNc1nc(N)c2c(n1)N(CCCCCN1CCCCCC1)C(=O)C2
InChIInChI=1S/C21H36N6O/c1-2-3-11-23-21-24-19(22)17-16-18(28)27(20(17)25-21)15-10-6-9-14-26-12-7-4-5-8-13-26/h2-16H2,1H3,(H3,22,23,24,25)
InChIKeyAFIDYMMXJLBDOT-UHFFFAOYSA-N
XLogP3.21
TPSA87.38 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.56
LogP ≤ 53.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 4-amino-7-[5-(azepan-1-yl)pentyl]-2-(butylamino)-5H-pyrrolo[2,3-d]pyrimidin-6-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

6H-Pyrrolo(2,3-d)pyrimidin-6-one, 5,7-dihydro-2-(hexahydro-1H-1,4-diazepin-1-yl)-7-methyl-
CID 3078642
2-(Trifluoromethyl)-4-(3,3,3-trifluoropropylamino)-5,7-dihydropyrrolo[2,3-d]pyrimidin-6-one
CID 153361639
4-amino-7-[4-(azepan-1-yl)butyl]-2-[(2S)-pentan-2-yl]oxy-5H-pyrrolo[2,3-d]pyrimidin-6-one
CID 58082090
4-amino-2-butoxy-7-(6-piperidin-1-ylhexyl)-5H-pyrrolo[2,3-d]pyrimidin-6-one
CID 58082091
4-amino-2-butoxy-7-(4-piperidin-1-ylbutyl)-5H-pyrrolo[2,3-d]pyrimidin-6-one
CID 58082092
4-amino-2-[(2S)-hexan-2-yl]oxy-7-(4-piperidin-1-ylbutyl)-5H-pyrrolo[2,3-d]pyrimidin-6-one
CID 58082093
4-amino-2-[(2S)-butan-2-yl]oxy-7-(5-piperidin-1-ylpentyl)-5H-pyrrolo[2,3-d]pyrimidin-6-one
CID 58082095
4-amino-2-butoxy-7-(5-pyrrolidin-1-ylpentyl)-5H-pyrrolo[2,3-d]pyrimidin-6-one
CID 58082096
4-amino-7-[6-(azepan-1-yl)hexyl]-2-butoxy-5H-pyrrolo[2,3-d]pyrimidin-6-one
CID 58082097
4-amino-7-[3-(azepan-1-yl)propyl]-2-butoxy-5H-pyrrolo[2,3-d]pyrimidin-6-one
CID 58082098
4-amino-7-[5-(azetidin-1-yl)pentyl]-2-butoxy-5H-pyrrolo[2,3-d]pyrimidin-6-one
CID 58082099
4-amino-7-[4-(azepan-1-yl)butyl]-2-butoxy-5H-pyrrolo[2,3-d]pyrimidin-6-one
CID 58082100

Frequently Asked Questions

What is the IUPAC name of 4-amino-7-[5-(azepan-1-yl)pentyl]-2-(butylamino)-5H-pyrrolo[2,3-d]pyrimidin-6-one?
The IUPAC name of 4-amino-7-[5-(azepan-1-yl)pentyl]-2-(butylamino)-5H-pyrrolo[2,3-d]pyrimidin-6-one (CID 58082101) is 4-amino-7-[5-(azepan-1-yl)pentyl]-2-(butylamino)-5H-pyrrolo[2,3-d]pyrimidin-6-one.
What is the SMILES notation for 4-amino-7-[5-(azepan-1-yl)pentyl]-2-(butylamino)-5H-pyrrolo[2,3-d]pyrimidin-6-one?
The canonical SMILES for 4-amino-7-[5-(azepan-1-yl)pentyl]-2-(butylamino)-5H-pyrrolo[2,3-d]pyrimidin-6-one is CCCCNc1nc(N)c2c(n1)N(CCCCCN1CCCCCC1)C(=O)C2.
What is the InChIKey of 4-amino-7-[5-(azepan-1-yl)pentyl]-2-(butylamino)-5H-pyrrolo[2,3-d]pyrimidin-6-one?
The InChIKey is AFIDYMMXJLBDOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H36N6O/c1-2-3-11-23-21-24-19(22)17-16-18(28)27(20(17)25-21)15-10-6-9-14-26-12-7-4-5-8-13-26/h2-16H2,1H3,(H3,22,23,24,25).
What are the key properties of 4-amino-7-[5-(azepan-1-yl)pentyl]-2-(butylamino)-5H-pyrrolo[2,3-d]pyrimidin-6-one?
4-amino-7-[5-(azepan-1-yl)pentyl]-2-(butylamino)-5H-pyrrolo[2,3-d]pyrimidin-6-one has a molecular weight of 388.56 g/mol, XLogP of 3.21, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-7-[5-(azepan-1-yl)pentyl]-2-(butylamino)-5H-pyrrolo[2,3-d]pyrimidin-6-one is sourced from PubChem (CID 58082101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).