(2R)-3-methyl-2-[[6-[[(3S,5S)-5-methyl-1-methylsulfonylpyrrolidin-3-yl]amino]-9-propan-2-ylpurin-2-yl]amino]butan-1-ol

C19H33N7O3S — CID 171802537

IUPAC(2R)-3-methyl-2-[[6-[[(3S,5S)-5-methyl-1-methylsulfonylpyrrolidin-3-yl]amino]-9-propan-2-ylpurin-2-yl]amino]butan-1-ol
SMILESCC(C)[C@H](CO)Nc1nc(N[C@H]2C[C@H](C)N(S(C)(=O)=O)C2)c2ncn(C(C)C)c2n1
InChIInChI=1S/C19H33N7O3S/c1-11(2)15(9-27)22-19-23-17(16-18(24-19)25(10-20-16)12(3)4)21-14-7-13(5)26(8-14)30(6,28)29/h10-15,27H,7-9H2,1-6H3,(H2,21,22,23,24)/t13-,14-,15-/m0/s1
InChIKeyAIGWQJJCJPHZRD-KKUMJFAQSA-N
MW439.59 g/mol
LogP1.67
Rot. Bonds8

About (2R)-3-methyl-2-[[6-[[(3S,5S)-5-methyl-1-methylsulfonylpyrrolidin-3-yl]amino]-9-propan-2-ylpurin-2-yl]amino]butan-1-ol

(2R)-3-methyl-2-[[6-[[(3S,5S)-5-methyl-1-methylsulfonylpyrrolidin-3-yl]amino]-9-propan-2-ylpurin-2-yl]amino]butan-1-ol (PubChem CID 171802537) has the molecular formula C19H33N7O3S and a molecular weight of 439.59 g/mol. Its IUPAC name is (2R)-3-methyl-2-[[6-[[(3S,5S)-5-methyl-1-methylsulfonylpyrrolidin-3-yl]amino]-9-propan-2-ylpurin-2-yl]amino]butan-1-ol.

Molecular Properties

Compound Name(2R)-3-methyl-2-[[6-[[(3S,5S)-5-methyl-1-methylsulfonylpyrrolidin-3-yl]amino]-9-propan-2-ylpurin-2-yl]amino]butan-1-ol
PubChem CID171802537
Molecular FormulaC19H33N7O3S
Molecular Weight439.59 g/mol
Exact Mass439.24
IUPAC Name(2R)-3-methyl-2-[[6-[[(3S,5S)-5-methyl-1-methylsulfonylpyrrolidin-3-yl]amino]-9-propan-2-ylpurin-2-yl]amino]butan-1-ol
SMILESCC(C)[C@H](CO)Nc1nc(N[C@H]2C[C@H](C)N(S(C)(=O)=O)C2)c2ncn(C(C)C)c2n1
InChIInChI=1S/C19H33N7O3S/c1-11(2)15(9-27)22-19-23-17(16-18(24-19)25(10-20-16)12(3)4)21-14-7-13(5)26(8-14)30(6,28)29/h10-15,27H,7-9H2,1-6H3,(H2,21,22,23,24)/t13-,14-,15-/m0/s1
InChIKeyAIGWQJJCJPHZRD-KKUMJFAQSA-N
XLogP1.67
TPSA125.27 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.59
LogP ≤ 51.67
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Analyze (2R)-3-methyl-2-[[6-[[(3S,5S)-5-methyl-1-methylsulfonylpyrrolidin-3-yl]amino]-9-propan-2-ylpurin-2-yl]amino]butan-1-ol 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

(2R)-2-[[6-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-9-propan-2-ylpurin-2-yl]amino]-3-methylbutan-1-ol
CID 171851734
2-[(6-anilino-9-propan-2-ylpurin-2-yl)amino]-3-methylbutan-1-ol
CID 23393285
2-[[6-[[(3S)-1-methylsulfonylpyrrolidin-3-yl]amino]-9-propan-2-ylpurin-2-yl]amino]-2-(oxolan-2-yl)ethanol
CID 171802550
3-methyl-2-[(6-morpholin-4-yl-9-propan-2-ylpurin-2-yl)amino]butan-1-ol
CID 11002554
3-methyl-2-[[6-[(4-methylphenyl)methylamino]-9-propan-2-ylpurin-2-yl]amino]butan-1-ol;sulfane
CID 161351604
(2R)-2-[[6-(3-amino-5-chloroanilino)-9-propan-2-ylpurin-2-yl]amino]-3-methylbutan-1-ol
CID 6604931
4-[[2-[[(2R)-1-hydroxy-3-methylbutan-2-yl]amino]-9-propan-2-ylpurin-6-yl]amino]-2-methylphenol
CID 59098477
3-methyl-2-[[6-[(5-piperazin-1-yl-2-pyridinyl)amino]-9-propan-2-ylpurin-2-yl]amino]butan-1-ol
CID 68898587
1-[2-chloro-4-[[2-[[(2S)-1-hydroxy-3-methylbutan-2-yl]amino]-9-propan-2-ylpurin-6-yl]amino]phenyl]ethanone
CID 70920849
3-[[6-(cyclopentylamino)-9-propan-2-ylpurin-2-yl]amino]propan-1-ol
CID 10615524
(2R)-2-[[6-(cyclopropylmethylamino)-9-propan-2-ylpurin-2-yl]amino]pentan-1-ol
CID 138485262
2-fluoro-N-[(3S,4R)-4-methyl-1-methylsulfonylpyrrolidin-3-yl]-9-propan-2-ylpurin-6-amine
CID 171802407

Frequently Asked Questions

What is the IUPAC name of (2R)-3-methyl-2-[[6-[[(3S,5S)-5-methyl-1-methylsulfonylpyrrolidin-3-yl]amino]-9-propan-2-ylpurin-2-yl]amino]butan-1-ol?
The IUPAC name of (2R)-3-methyl-2-[[6-[[(3S,5S)-5-methyl-1-methylsulfonylpyrrolidin-3-yl]amino]-9-propan-2-ylpurin-2-yl]amino]butan-1-ol (CID 171802537) is (2R)-3-methyl-2-[[6-[[(3S,5S)-5-methyl-1-methylsulfonylpyrrolidin-3-yl]amino]-9-propan-2-ylpurin-2-yl]amino]butan-1-ol.
What is the SMILES notation for (2R)-3-methyl-2-[[6-[[(3S,5S)-5-methyl-1-methylsulfonylpyrrolidin-3-yl]amino]-9-propan-2-ylpurin-2-yl]amino]butan-1-ol?
The canonical SMILES for (2R)-3-methyl-2-[[6-[[(3S,5S)-5-methyl-1-methylsulfonylpyrrolidin-3-yl]amino]-9-propan-2-ylpurin-2-yl]amino]butan-1-ol is CC(C)[C@H](CO)Nc1nc(N[C@H]2C[C@H](C)N(S(C)(=O)=O)C2)c2ncn(C(C)C)c2n1.
What is the InChIKey of (2R)-3-methyl-2-[[6-[[(3S,5S)-5-methyl-1-methylsulfonylpyrrolidin-3-yl]amino]-9-propan-2-ylpurin-2-yl]amino]butan-1-ol?
The InChIKey is AIGWQJJCJPHZRD-KKUMJFAQSA-N. The full InChI is InChI=1S/C19H33N7O3S/c1-11(2)15(9-27)22-19-23-17(16-18(24-19)25(10-20-16)12(3)4)21-14-7-13(5)26(8-14)30(6,28)29/h10-15,27H,7-9H2,1-6H3,(H2,21,22,23,24)/t13-,14-,15-/m0/s1.
What are the key properties of (2R)-3-methyl-2-[[6-[[(3S,5S)-5-methyl-1-methylsulfonylpyrrolidin-3-yl]amino]-9-propan-2-ylpurin-2-yl]amino]butan-1-ol?
(2R)-3-methyl-2-[[6-[[(3S,5S)-5-methyl-1-methylsulfonylpyrrolidin-3-yl]amino]-9-propan-2-ylpurin-2-yl]amino]butan-1-ol has a molecular weight of 439.59 g/mol, XLogP of 1.67, 8 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-3-methyl-2-[[6-[[(3S,5S)-5-methyl-1-methylsulfonylpyrrolidin-3-yl]amino]-9-propan-2-ylpurin-2-yl]amino]butan-1-ol is sourced from PubChem (CID 171802537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).