[(4S,5S)-4-(6-aminopurin-9-yl)-5-hydroxyazepan-1-yl]-[4-[(3-fluorophenyl)methyl]-1-methylpiperidin-4-yl]methanone

C25H32FN7O2 — CID 110155438

IUPAC[(4S,5S)-4-(6-aminopurin-9-yl)-5-hydroxyazepan-1-yl]-[4-[(3-fluorophenyl)methyl]-1-methylpiperidin-4-yl]methanone
SMILESCN1CCC(Cc2cccc(F)c2)(C(=O)N2CC[C@H](O)[C@@H](n3cnc4c(N)ncnc43)CC2)CC1
InChIInChI=1S/C25H32FN7O2/c1-31-11-7-25(8-12-31,14-17-3-2-4-18(26)13-17)24(35)32-9-5-19(20(34)6-10-32)33-16-30-21-22(27)28-15-29-23(21)33/h2-4,13,15-16,19-20,34H,5-12,14H2,1H3,(H2,27,28,29)/t19-,20-/m0/s1
InChIKeyBSNIGXOGHQAHEE-PMACEKPBSA-N
MW481.58 g/mol
LogP2.03
Rot. Bonds4

About [(4S,5S)-4-(6-aminopurin-9-yl)-5-hydroxyazepan-1-yl]-[4-[(3-fluorophenyl)methyl]-1-methylpiperidin-4-yl]methanone

[(4S,5S)-4-(6-aminopurin-9-yl)-5-hydroxyazepan-1-yl]-[4-[(3-fluorophenyl)methyl]-1-methylpiperidin-4-yl]methanone (PubChem CID 110155438) has the molecular formula C25H32FN7O2 and a molecular weight of 481.58 g/mol. Its IUPAC name is [(4S,5S)-4-(6-aminopurin-9-yl)-5-hydroxyazepan-1-yl]-[4-[(3-fluorophenyl)methyl]-1-methylpiperidin-4-yl]methanone.

Molecular Properties

Compound Name[(4S,5S)-4-(6-aminopurin-9-yl)-5-hydroxyazepan-1-yl]-[4-[(3-fluorophenyl)methyl]-1-methylpiperidin-4-yl]methanone
PubChem CID110155438
Molecular FormulaC25H32FN7O2
Molecular Weight481.58 g/mol
Exact Mass481.26
IUPAC Name[(4S,5S)-4-(6-aminopurin-9-yl)-5-hydroxyazepan-1-yl]-[4-[(3-fluorophenyl)methyl]-1-methylpiperidin-4-yl]methanone
SMILESCN1CCC(Cc2cccc(F)c2)(C(=O)N2CC[C@H](O)[C@@H](n3cnc4c(N)ncnc43)CC2)CC1
InChIInChI=1S/C25H32FN7O2/c1-31-11-7-25(8-12-31,14-17-3-2-4-18(26)13-17)24(35)32-9-5-19(20(34)6-10-32)33-16-30-21-22(27)28-15-29-23(21)33/h2-4,13,15-16,19-20,34H,5-12,14H2,1H3,(H2,27,28,29)/t19-,20-/m0/s1
InChIKeyBSNIGXOGHQAHEE-PMACEKPBSA-N
XLogP2.03
TPSA113.40 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.58
LogP ≤ 52.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze [(4S,5S)-4-(6-aminopurin-9-yl)-5-hydroxyazepan-1-yl]-[4-[(3-fluorophenyl)methyl]-1-methylpiperidin-4-yl]methanone 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

(4,4-difluoropiperidin-1-yl)-[4-[(3-fluorophenyl)methyl]-1-methylpiperidin-4-yl]methanone
CID 110090792
[1-[(3-fluorophenyl)methyl]cyclohexyl]-[3-(1H-1,2,4-triazol-5-yl)piperidin-1-yl]methanone
CID 126810198
(1R,2S,3R,5R)-5-(6-aminopurin-9-yl)-3-(hydroxymethyl)-3-methylcyclopentane-1,2-diol
CID 102512363
(1R,2S,3S)-3-(6-aminopurin-9-yl)cyclopentane-1,2-diol;hydrochloride
CID 67400783
(2R,3R,4S,5R)-2-(6-aminopurin-9-yl)-5-[(8-methyl-1,8-diazaspiro[4.5]decan-1-yl)methyl]oxolane-3,4-diol
CID 130418744
3-[[(2S,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methylsulfanylmethyl]benzoic acid
CID 164628824
(4-benzyl-1-methylpiperidin-4-yl)-[4-(quinolin-5-ylmethyl)piperidin-1-yl]methanone
CID 155986485
(1S,2R,3S,4R)-4-(6-aminopurin-9-yl)-2,3-dihydroxycyclopentane-1-carboxylic acid
CID 23241675
(1R,2S,3R,4S)-4-(6-aminopurin-9-yl)-2,3-dihydroxycyclopentane-1-carboxamide
CID 57098352
N-[(1S,2S,3S)-3-(6-aminopurin-9-yl)-2-hydroxycyclohexyl]-3-(2-pyrrolidin-1-ylethoxy)benzamide
CID 110154629
4-(aminomethyl)-2-(6-aminopurin-9-yl)cyclopentan-1-ol
CID 144745895
N-[(1R,2R,3S)-3-(6-aminopurin-9-yl)-2-hydroxycyclopentyl]-N-methyl-3-(2-pyrrolidin-1-ylethoxy)benzamide
CID 110155235

Frequently Asked Questions

What is the IUPAC name of [(4S,5S)-4-(6-aminopurin-9-yl)-5-hydroxyazepan-1-yl]-[4-[(3-fluorophenyl)methyl]-1-methylpiperidin-4-yl]methanone?
The IUPAC name of [(4S,5S)-4-(6-aminopurin-9-yl)-5-hydroxyazepan-1-yl]-[4-[(3-fluorophenyl)methyl]-1-methylpiperidin-4-yl]methanone (CID 110155438) is [(4S,5S)-4-(6-aminopurin-9-yl)-5-hydroxyazepan-1-yl]-[4-[(3-fluorophenyl)methyl]-1-methylpiperidin-4-yl]methanone.
What is the SMILES notation for [(4S,5S)-4-(6-aminopurin-9-yl)-5-hydroxyazepan-1-yl]-[4-[(3-fluorophenyl)methyl]-1-methylpiperidin-4-yl]methanone?
The canonical SMILES for [(4S,5S)-4-(6-aminopurin-9-yl)-5-hydroxyazepan-1-yl]-[4-[(3-fluorophenyl)methyl]-1-methylpiperidin-4-yl]methanone is CN1CCC(Cc2cccc(F)c2)(C(=O)N2CC[C@H](O)[C@@H](n3cnc4c(N)ncnc43)CC2)CC1.
What is the InChIKey of [(4S,5S)-4-(6-aminopurin-9-yl)-5-hydroxyazepan-1-yl]-[4-[(3-fluorophenyl)methyl]-1-methylpiperidin-4-yl]methanone?
The InChIKey is BSNIGXOGHQAHEE-PMACEKPBSA-N. The full InChI is InChI=1S/C25H32FN7O2/c1-31-11-7-25(8-12-31,14-17-3-2-4-18(26)13-17)24(35)32-9-5-19(20(34)6-10-32)33-16-30-21-22(27)28-15-29-23(21)33/h2-4,13,15-16,19-20,34H,5-12,14H2,1H3,(H2,27,28,29)/t19-,20-/m0/s1.
What are the key properties of [(4S,5S)-4-(6-aminopurin-9-yl)-5-hydroxyazepan-1-yl]-[4-[(3-fluorophenyl)methyl]-1-methylpiperidin-4-yl]methanone?
[(4S,5S)-4-(6-aminopurin-9-yl)-5-hydroxyazepan-1-yl]-[4-[(3-fluorophenyl)methyl]-1-methylpiperidin-4-yl]methanone has a molecular weight of 481.58 g/mol, XLogP of 2.03, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(4S,5S)-4-(6-aminopurin-9-yl)-5-hydroxyazepan-1-yl]-[4-[(3-fluorophenyl)methyl]-1-methylpiperidin-4-yl]methanone is sourced from PubChem (CID 110155438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).