(2S)-2-amino-N-[(1S,2R,3S)-3-[6-(dimethylamino)purin-9-yl]-2-hydroxycyclohexyl]-N-(4-methoxyphenyl)propanamide

C23H31N7O3 — CID 90673299

IUPAC(2S)-2-amino-N-[(1S,2R,3S)-3-[6-(dimethylamino)purin-9-yl]-2-hydroxycyclohexyl]-N-(4-methoxyphenyl)propanamide
SMILESCOc1ccc(N(C(=O)[C@H](C)N)[C@H]2CCC[C@H](n3cnc4c(N(C)C)ncnc43)[C@H]2O)cc1
InChIInChI=1S/C23H31N7O3/c1-14(24)23(32)30(15-8-10-16(33-4)11-9-15)18-7-5-6-17(20(18)31)29-13-27-19-21(28(2)3)25-12-26-22(19)29/h8-14,17-18,20,31H,5-7,24H2,1-4H3/t14-,17-,18-,20+/m0/s1
InChIKeyDYFVHFIQHFTJCC-PRIDNEQBSA-N
MW453.55 g/mol
LogP1.74
Rot. Bonds6

About (2S)-2-amino-N-[(1S,2R,3S)-3-[6-(dimethylamino)purin-9-yl]-2-hydroxycyclohexyl]-N-(4-methoxyphenyl)propanamide

(2S)-2-amino-N-[(1S,2R,3S)-3-[6-(dimethylamino)purin-9-yl]-2-hydroxycyclohexyl]-N-(4-methoxyphenyl)propanamide (PubChem CID 90673299) has the molecular formula C23H31N7O3 and a molecular weight of 453.55 g/mol. Its IUPAC name is (2S)-2-amino-N-[(1S,2R,3S)-3-[6-(dimethylamino)purin-9-yl]-2-hydroxycyclohexyl]-N-(4-methoxyphenyl)propanamide.

Molecular Properties

Compound Name(2S)-2-amino-N-[(1S,2R,3S)-3-[6-(dimethylamino)purin-9-yl]-2-hydroxycyclohexyl]-N-(4-methoxyphenyl)propanamide
PubChem CID90673299
Molecular FormulaC23H31N7O3
Molecular Weight453.55 g/mol
Exact Mass453.25
IUPAC Name(2S)-2-amino-N-[(1S,2R,3S)-3-[6-(dimethylamino)purin-9-yl]-2-hydroxycyclohexyl]-N-(4-methoxyphenyl)propanamide
SMILESCOc1ccc(N(C(=O)[C@H](C)N)[C@H]2CCC[C@H](n3cnc4c(N(C)C)ncnc43)[C@H]2O)cc1
InChIInChI=1S/C23H31N7O3/c1-14(24)23(32)30(15-8-10-16(33-4)11-9-15)18-7-5-6-17(20(18)31)29-13-27-19-21(28(2)3)25-12-26-22(19)29/h8-14,17-18,20,31H,5-7,24H2,1-4H3/t14-,17-,18-,20+/m0/s1
InChIKeyDYFVHFIQHFTJCC-PRIDNEQBSA-N
XLogP1.74
TPSA122.63 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.55
LogP ≤ 51.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze (2S)-2-amino-N-[(1S,2R,3S)-3-[6-(dimethylamino)purin-9-yl]-2-hydroxycyclohexyl]-N-(4-methoxyphenyl)propanamide 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

N-{4-[3-(dimethylamino)-2-hydroxypropoxy]phenyl}-4-{2-methylimidazo[1,2-a]pyridin-3-yl}pyrimidin-2-amine
CID 6539010
1-{9-isopropyl-6-[(4-methoxyphenyl)amino]-9H-purin-2-yl}-3-methylpent-1-yn-3-ol
CID 6538966
1-{6-[(4-ethoxyphenyl)amino]-9-isopropyl-9H-purin-2-yl}-3-methylpent-1-yn-3-ol
CID 6538967
9-cyclopentyl-N(8)-(2-fluorophenyl)-N(2)-(4-methoxyphenyl)-9H-purine-2,8-diamine
CID 11647397
6-[4-(4-methoxyphenyl)piperazin-1-yl]-7H-purine
CID 756705
N-[3-[2-[4-(3-morpholin-4-ylpropoxy)anilino]purin-9-yl]phenyl]prop-2-enamide
CID 134137307
9-(4-Methoxyphenyl)-9h-purine-2,6-diamine
CID 240288
7-[2-hydroxy-3-(4-methoxyanilino)propyl]-1,3-dimethyl-3,7-dihydro-1H-purine-2,6-dione
CID 2818416
4-(9H-Purin-6-yl)-piperazine-1-carboxylic acid (4-phenoxy-phenyl)-amide
CID 9844744
4-[9-Ethyl-6-(3-methoxy-phenylamino)-9H-purin-2-ylamino]-cyclohexanol
CID 21988261
9-cyclohexyl-8-N-(2-fluorophenyl)-2-N-(4-methoxyphenyl)purine-2,8-diamine
CID 24810996
8-N-(2-fluorophenyl)-2-N-(4-methoxyphenyl)-9-propan-2-ylpurine-2,8-diamine
CID 24810997

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-N-[(1S,2R,3S)-3-[6-(dimethylamino)purin-9-yl]-2-hydroxycyclohexyl]-N-(4-methoxyphenyl)propanamide?
The IUPAC name of (2S)-2-amino-N-[(1S,2R,3S)-3-[6-(dimethylamino)purin-9-yl]-2-hydroxycyclohexyl]-N-(4-methoxyphenyl)propanamide (CID 90673299) is (2S)-2-amino-N-[(1S,2R,3S)-3-[6-(dimethylamino)purin-9-yl]-2-hydroxycyclohexyl]-N-(4-methoxyphenyl)propanamide.
What is the SMILES notation for (2S)-2-amino-N-[(1S,2R,3S)-3-[6-(dimethylamino)purin-9-yl]-2-hydroxycyclohexyl]-N-(4-methoxyphenyl)propanamide?
The canonical SMILES for (2S)-2-amino-N-[(1S,2R,3S)-3-[6-(dimethylamino)purin-9-yl]-2-hydroxycyclohexyl]-N-(4-methoxyphenyl)propanamide is COc1ccc(N(C(=O)[C@H](C)N)[C@H]2CCC[C@H](n3cnc4c(N(C)C)ncnc43)[C@H]2O)cc1.
What is the InChIKey of (2S)-2-amino-N-[(1S,2R,3S)-3-[6-(dimethylamino)purin-9-yl]-2-hydroxycyclohexyl]-N-(4-methoxyphenyl)propanamide?
The InChIKey is DYFVHFIQHFTJCC-PRIDNEQBSA-N. The full InChI is InChI=1S/C23H31N7O3/c1-14(24)23(32)30(15-8-10-16(33-4)11-9-15)18-7-5-6-17(20(18)31)29-13-27-19-21(28(2)3)25-12-26-22(19)29/h8-14,17-18,20,31H,5-7,24H2,1-4H3/t14-,17-,18-,20+/m0/s1.
What are the key properties of (2S)-2-amino-N-[(1S,2R,3S)-3-[6-(dimethylamino)purin-9-yl]-2-hydroxycyclohexyl]-N-(4-methoxyphenyl)propanamide?
(2S)-2-amino-N-[(1S,2R,3S)-3-[6-(dimethylamino)purin-9-yl]-2-hydroxycyclohexyl]-N-(4-methoxyphenyl)propanamide has a molecular weight of 453.55 g/mol, XLogP of 1.74, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-N-[(1S,2R,3S)-3-[6-(dimethylamino)purin-9-yl]-2-hydroxycyclohexyl]-N-(4-methoxyphenyl)propanamide is sourced from PubChem (CID 90673299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).