4-amino-7-[4-(azepan-1-yl)butyl]-2-[(2S)-pentan-2-yl]oxy-5H-pyrrolo[2,3-d]pyrimidin-6-one

C21H35N5O2 — CID 58082090

IUPAC4-amino-7-[4-(azepan-1-yl)butyl]-2-[(2S)-pentan-2-yl]oxy-5H-pyrrolo[2,3-d]pyrimidin-6-one
SMILESCCC[C@H](C)Oc1nc(N)c2c(n1)N(CCCCN1CCCCCC1)C(=O)C2
InChIInChI=1S/C21H35N5O2/c1-3-10-16(2)28-21-23-19(22)17-15-18(27)26(20(17)24-21)14-9-8-13-25-11-6-4-5-7-12-25/h16H,3-15H2,1-2H3,(H2,22,23,24)/t16-/m0/s1
InChIKeyORESJTBMKUEQFH-INIZCTEOSA-N
MW389.54 g/mol
LogP3.17
Rot. Bonds9

About 4-amino-7-[4-(azepan-1-yl)butyl]-2-[(2S)-pentan-2-yl]oxy-5H-pyrrolo[2,3-d]pyrimidin-6-one

4-amino-7-[4-(azepan-1-yl)butyl]-2-[(2S)-pentan-2-yl]oxy-5H-pyrrolo[2,3-d]pyrimidin-6-one (PubChem CID 58082090) has the molecular formula C21H35N5O2 and a molecular weight of 389.54 g/mol. Its IUPAC name is 4-amino-7-[4-(azepan-1-yl)butyl]-2-[(2S)-pentan-2-yl]oxy-5H-pyrrolo[2,3-d]pyrimidin-6-one.

Molecular Properties

Compound Name4-amino-7-[4-(azepan-1-yl)butyl]-2-[(2S)-pentan-2-yl]oxy-5H-pyrrolo[2,3-d]pyrimidin-6-one
PubChem CID58082090
Molecular FormulaC21H35N5O2
Molecular Weight389.54 g/mol
Exact Mass389.28
IUPAC Name4-amino-7-[4-(azepan-1-yl)butyl]-2-[(2S)-pentan-2-yl]oxy-5H-pyrrolo[2,3-d]pyrimidin-6-one
SMILESCCC[C@H](C)Oc1nc(N)c2c(n1)N(CCCCN1CCCCCC1)C(=O)C2
InChIInChI=1S/C21H35N5O2/c1-3-10-16(2)28-21-23-19(22)17-15-18(27)26(20(17)24-21)14-9-8-13-25-11-6-4-5-7-12-25/h16H,3-15H2,1-2H3,(H2,22,23,24)/t16-/m0/s1
InChIKeyORESJTBMKUEQFH-INIZCTEOSA-N
XLogP3.17
TPSA84.58 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.54
LogP ≤ 53.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Launch Full Analysis

Related Compounds

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-cyclohexyloxy-7-(4-piperidin-1-ylbutyl)-5H-pyrrolo[2,3-d]pyrimidin-6-one
CID 58082094
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
4-amino-7-[5-(azepan-1-yl)pentyl]-2-(butylamino)-5H-pyrrolo[2,3-d]pyrimidin-6-one
CID 58082101
4-amino-2-butoxy-7-(4-pyrrolidin-1-ylbutyl)-5H-pyrrolo[2,3-d]pyrimidin-6-one
CID 58082102

Frequently Asked Questions

What is the IUPAC name of 4-amino-7-[4-(azepan-1-yl)butyl]-2-[(2S)-pentan-2-yl]oxy-5H-pyrrolo[2,3-d]pyrimidin-6-one?
The IUPAC name of 4-amino-7-[4-(azepan-1-yl)butyl]-2-[(2S)-pentan-2-yl]oxy-5H-pyrrolo[2,3-d]pyrimidin-6-one (CID 58082090) is 4-amino-7-[4-(azepan-1-yl)butyl]-2-[(2S)-pentan-2-yl]oxy-5H-pyrrolo[2,3-d]pyrimidin-6-one.
What is the SMILES notation for 4-amino-7-[4-(azepan-1-yl)butyl]-2-[(2S)-pentan-2-yl]oxy-5H-pyrrolo[2,3-d]pyrimidin-6-one?
The canonical SMILES for 4-amino-7-[4-(azepan-1-yl)butyl]-2-[(2S)-pentan-2-yl]oxy-5H-pyrrolo[2,3-d]pyrimidin-6-one is CCC[C@H](C)Oc1nc(N)c2c(n1)N(CCCCN1CCCCCC1)C(=O)C2.
What is the InChIKey of 4-amino-7-[4-(azepan-1-yl)butyl]-2-[(2S)-pentan-2-yl]oxy-5H-pyrrolo[2,3-d]pyrimidin-6-one?
The InChIKey is ORESJTBMKUEQFH-INIZCTEOSA-N. The full InChI is InChI=1S/C21H35N5O2/c1-3-10-16(2)28-21-23-19(22)17-15-18(27)26(20(17)24-21)14-9-8-13-25-11-6-4-5-7-12-25/h16H,3-15H2,1-2H3,(H2,22,23,24)/t16-/m0/s1.
What are the key properties of 4-amino-7-[4-(azepan-1-yl)butyl]-2-[(2S)-pentan-2-yl]oxy-5H-pyrrolo[2,3-d]pyrimidin-6-one?
4-amino-7-[4-(azepan-1-yl)butyl]-2-[(2S)-pentan-2-yl]oxy-5H-pyrrolo[2,3-d]pyrimidin-6-one has a molecular weight of 389.54 g/mol, XLogP of 3.17, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-7-[4-(azepan-1-yl)butyl]-2-[(2S)-pentan-2-yl]oxy-5H-pyrrolo[2,3-d]pyrimidin-6-one is sourced from PubChem (CID 58082090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).