(3S)-3-[[9-propan-2-yl-6-(pyridin-2-ylmethylamino)purin-2-yl]amino]pentan-2-ol

C19H27N7O — CID 57402042

IUPAC(3S)-3-[[9-propan-2-yl-6-(pyridin-2-ylmethylamino)purin-2-yl]amino]pentan-2-ol
SMILESCC[C@H](Nc1nc(NCc2ccccn2)c2ncn(C(C)C)c2n1)C(C)O
InChIInChI=1S/C19H27N7O/c1-5-15(13(4)27)23-19-24-17(21-10-14-8-6-7-9-20-14)16-18(25-19)26(11-22-16)12(2)3/h6-9,11-13,15,27H,5,10H2,1-4H3,(H2,21,23,24,25)/t13?,15-/m0/s1
InChIKeyKBBUFDNIKCQBPT-WUJWULDRSA-N
MW369.47 g/mol
LogP2.99
Rot. Bonds8

About (3S)-3-[[9-propan-2-yl-6-(pyridin-2-ylmethylamino)purin-2-yl]amino]pentan-2-ol

(3S)-3-[[9-propan-2-yl-6-(pyridin-2-ylmethylamino)purin-2-yl]amino]pentan-2-ol (PubChem CID 57402042) has the molecular formula C19H27N7O and a molecular weight of 369.47 g/mol. Its IUPAC name is (3S)-3-[[9-propan-2-yl-6-(pyridin-2-ylmethylamino)purin-2-yl]amino]pentan-2-ol.

Molecular Properties

Compound Name(3S)-3-[[9-propan-2-yl-6-(pyridin-2-ylmethylamino)purin-2-yl]amino]pentan-2-ol
PubChem CID57402042
Molecular FormulaC19H27N7O
Molecular Weight369.47 g/mol
Exact Mass369.23
IUPAC Name(3S)-3-[[9-propan-2-yl-6-(pyridin-2-ylmethylamino)purin-2-yl]amino]pentan-2-ol
SMILESCC[C@H](Nc1nc(NCc2ccccn2)c2ncn(C(C)C)c2n1)C(C)O
InChIInChI=1S/C19H27N7O/c1-5-15(13(4)27)23-19-24-17(21-10-14-8-6-7-9-20-14)16-18(25-19)26(11-22-16)12(2)3/h6-9,11-13,15,27H,5,10H2,1-4H3,(H2,21,23,24,25)/t13?,15-/m0/s1
InChIKeyKBBUFDNIKCQBPT-WUJWULDRSA-N
XLogP2.99
TPSA100.78 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.47
LogP ≤ 52.99
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze (3S)-3-[[9-propan-2-yl-6-(pyridin-2-ylmethylamino)purin-2-yl]amino]pentan-2-ol with MolForge

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Related Compounds

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Glu-P 2
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2-(1-Ethyl-2-hydroxyethylamino)-6-benzylamino-9-isopropylpurine
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(2S)-1-({4-[3-(4-fluorophenyl)-1H-pyrrolo[3,2-b]pyridin-2-yl]pyridin-2-yl}amino)propan-2-ol
CID 9863786
N2-[4-(4-methylpiperazin-1-yl)phenyl]-N8-phenyl-9-propan-2-yl-purine-2,8-diamine
CID 54759842

Frequently Asked Questions

What is the IUPAC name of (3S)-3-[[9-propan-2-yl-6-(pyridin-2-ylmethylamino)purin-2-yl]amino]pentan-2-ol?
The IUPAC name of (3S)-3-[[9-propan-2-yl-6-(pyridin-2-ylmethylamino)purin-2-yl]amino]pentan-2-ol (CID 57402042) is (3S)-3-[[9-propan-2-yl-6-(pyridin-2-ylmethylamino)purin-2-yl]amino]pentan-2-ol.
What is the SMILES notation for (3S)-3-[[9-propan-2-yl-6-(pyridin-2-ylmethylamino)purin-2-yl]amino]pentan-2-ol?
The canonical SMILES for (3S)-3-[[9-propan-2-yl-6-(pyridin-2-ylmethylamino)purin-2-yl]amino]pentan-2-ol is CC[C@H](Nc1nc(NCc2ccccn2)c2ncn(C(C)C)c2n1)C(C)O.
What is the InChIKey of (3S)-3-[[9-propan-2-yl-6-(pyridin-2-ylmethylamino)purin-2-yl]amino]pentan-2-ol?
The InChIKey is KBBUFDNIKCQBPT-WUJWULDRSA-N. The full InChI is InChI=1S/C19H27N7O/c1-5-15(13(4)27)23-19-24-17(21-10-14-8-6-7-9-20-14)16-18(25-19)26(11-22-16)12(2)3/h6-9,11-13,15,27H,5,10H2,1-4H3,(H2,21,23,24,25)/t13?,15-/m0/s1.
What are the key properties of (3S)-3-[[9-propan-2-yl-6-(pyridin-2-ylmethylamino)purin-2-yl]amino]pentan-2-ol?
(3S)-3-[[9-propan-2-yl-6-(pyridin-2-ylmethylamino)purin-2-yl]amino]pentan-2-ol has a molecular weight of 369.47 g/mol, XLogP of 2.99, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[[9-propan-2-yl-6-(pyridin-2-ylmethylamino)purin-2-yl]amino]pentan-2-ol is sourced from PubChem (CID 57402042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).