(3R,4S)-2-methyl-4-[[9-propan-2-yl-6-(pyridin-3-ylmethylamino)purin-2-yl]amino]hexan-3-ol

C21H31N7O — CID 16718335

IUPAC(3R,4S)-2-methyl-4-[[9-propan-2-yl-6-(pyridin-3-ylmethylamino)purin-2-yl]amino]hexan-3-ol
SMILESCC[C@H](Nc1nc(NCc2cccnc2)c2ncn(C(C)C)c2n1)[C@H](O)C(C)C
InChIInChI=1S/C21H31N7O/c1-6-16(18(29)13(2)3)25-21-26-19(23-11-15-8-7-9-22-10-15)17-20(27-21)28(12-24-17)14(4)5/h7-10,12-14,16,18,29H,6,11H2,1-5H3,(H2,23,25,26,27)/t16-,18+/m0/s1
InChIKeyAGGGWZCOULSEER-FUHWJXTLSA-N
MW397.53 g/mol
LogP3.62
Rot. Bonds9

About (3R,4S)-2-methyl-4-[[9-propan-2-yl-6-(pyridin-3-ylmethylamino)purin-2-yl]amino]hexan-3-ol

(3R,4S)-2-methyl-4-[[9-propan-2-yl-6-(pyridin-3-ylmethylamino)purin-2-yl]amino]hexan-3-ol (PubChem CID 16718335) has the molecular formula C21H31N7O and a molecular weight of 397.53 g/mol. Its IUPAC name is (3R,4S)-2-methyl-4-[[9-propan-2-yl-6-(pyridin-3-ylmethylamino)purin-2-yl]amino]hexan-3-ol.

Molecular Properties

Compound Name(3R,4S)-2-methyl-4-[[9-propan-2-yl-6-(pyridin-3-ylmethylamino)purin-2-yl]amino]hexan-3-ol
PubChem CID16718335
Molecular FormulaC21H31N7O
Molecular Weight397.53 g/mol
Exact Mass397.26
IUPAC Name(3R,4S)-2-methyl-4-[[9-propan-2-yl-6-(pyridin-3-ylmethylamino)purin-2-yl]amino]hexan-3-ol
SMILESCC[C@H](Nc1nc(NCc2cccnc2)c2ncn(C(C)C)c2n1)[C@H](O)C(C)C
InChIInChI=1S/C21H31N7O/c1-6-16(18(29)13(2)3)25-21-26-19(23-11-15-8-7-9-22-10-15)17-20(27-21)28(12-24-17)14(4)5/h7-10,12-14,16,18,29H,6,11H2,1-5H3,(H2,23,25,26,27)/t16-,18+/m0/s1
InChIKeyAGGGWZCOULSEER-FUHWJXTLSA-N
XLogP3.62
TPSA100.78 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.53
LogP ≤ 53.62
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze (3R,4S)-2-methyl-4-[[9-propan-2-yl-6-(pyridin-3-ylmethylamino)purin-2-yl]amino]hexan-3-ol with MolForge

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Launch Full Analysis

Related Compounds

2-N-[(3R)-2-methylpentan-3-yl]-9-propan-2-yl-6-N-(pyridin-3-ylmethyl)purine-2,6-diamine
CID 91472245
(3S,4S)-4-[[9-propan-2-yl-6-(pyridin-3-ylmethylamino)purin-2-yl]amino]hexan-3-ol
CID 16718284
1-[[9-butan-2-yl-6-(pyridin-3-ylmethylamino)purin-2-yl]amino]-2-methylpropan-2-ol;ethane
CID 142862962
3-[[9-propan-2-yl-6-[[6-(trifluoromethyl)-3-pyridinyl]methylamino]purin-2-yl]amino]pentan-2-ol
CID 71053736
9-propan-2-yl-6-N-(pyridin-3-ylmethyl)-2-N-quinolin-6-ylpurine-2,6-diamine
CID 117084811
9-propan-2-yl-2-N-(pyridin-3-ylmethyl)purine-2,6-diamine
CID 117088690
2-[[9-methyl-6-(pyridin-3-ylmethylamino)purin-2-yl]amino]butan-1-ol
CID 78073451
6-N-[2-(4-methoxyphenyl)ethyl]-9-propan-2-yl-2-N-(pyridin-3-ylmethyl)purine-2,6-diamine
CID 117080623
2-[[6-(benzylamino)-9-propan-2-ylpurin-2-yl]amino]butan-1-ol;ethane
CID 145002763
2-N-[(1R,2S)-2-aminocyclohexyl]-9-propan-2-yl-6-N-(pyridin-3-ylmethyl)purine-2,6-diamine
CID 59095048
6-N-(2-morpholin-4-ylethyl)-9-propan-2-yl-2-N-(pyridin-3-ylmethyl)purine-2,6-diamine
CID 117080592
(2S)-3-[[9-propan-2-yl-6-[(4-pyridin-3-ylphenyl)methylamino]purin-2-yl]amino]propane-1,2-diol
CID 46912867

Frequently Asked Questions

What is the IUPAC name of (3R,4S)-2-methyl-4-[[9-propan-2-yl-6-(pyridin-3-ylmethylamino)purin-2-yl]amino]hexan-3-ol?
The IUPAC name of (3R,4S)-2-methyl-4-[[9-propan-2-yl-6-(pyridin-3-ylmethylamino)purin-2-yl]amino]hexan-3-ol (CID 16718335) is (3R,4S)-2-methyl-4-[[9-propan-2-yl-6-(pyridin-3-ylmethylamino)purin-2-yl]amino]hexan-3-ol.
What is the SMILES notation for (3R,4S)-2-methyl-4-[[9-propan-2-yl-6-(pyridin-3-ylmethylamino)purin-2-yl]amino]hexan-3-ol?
The canonical SMILES for (3R,4S)-2-methyl-4-[[9-propan-2-yl-6-(pyridin-3-ylmethylamino)purin-2-yl]amino]hexan-3-ol is CC[C@H](Nc1nc(NCc2cccnc2)c2ncn(C(C)C)c2n1)[C@H](O)C(C)C.
What is the InChIKey of (3R,4S)-2-methyl-4-[[9-propan-2-yl-6-(pyridin-3-ylmethylamino)purin-2-yl]amino]hexan-3-ol?
The InChIKey is AGGGWZCOULSEER-FUHWJXTLSA-N. The full InChI is InChI=1S/C21H31N7O/c1-6-16(18(29)13(2)3)25-21-26-19(23-11-15-8-7-9-22-10-15)17-20(27-21)28(12-24-17)14(4)5/h7-10,12-14,16,18,29H,6,11H2,1-5H3,(H2,23,25,26,27)/t16-,18+/m0/s1.
What are the key properties of (3R,4S)-2-methyl-4-[[9-propan-2-yl-6-(pyridin-3-ylmethylamino)purin-2-yl]amino]hexan-3-ol?
(3R,4S)-2-methyl-4-[[9-propan-2-yl-6-(pyridin-3-ylmethylamino)purin-2-yl]amino]hexan-3-ol has a molecular weight of 397.53 g/mol, XLogP of 3.62, 9 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4S)-2-methyl-4-[[9-propan-2-yl-6-(pyridin-3-ylmethylamino)purin-2-yl]amino]hexan-3-ol is sourced from PubChem (CID 16718335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).