(2R,3S)-3-[[9-propan-2-yl-6-[(2,4,6-trimethyl-1,2-dihydropyridin-3-yl)methylamino]purin-2-yl]amino]hexan-2-ol

C23H37N7O — CID 135278493

IUPAC(2R,3S)-3-[[9-propan-2-yl-6-[(2,4,6-trimethyl-1,2-dihydropyridin-3-yl)methylamino]purin-2-yl]amino]hexan-2-ol
SMILESCCC[C@H](Nc1nc(NCC2=C(C)C=C(C)NC2C)c2ncn(C(C)C)c2n1)[C@@H](C)O
InChIInChI=1S/C23H37N7O/c1-8-9-19(17(7)31)27-23-28-21(20-22(29-23)30(12-25-20)13(2)3)24-11-18-14(4)10-15(5)26-16(18)6/h10,12-13,16-17,19,26,31H,8-9,11H2,1-7H3,(H2,24,27,28,29)/t16?,17-,19+/m1/s1
InChIKeyOVJDLFLKWIPHQN-QIONWKSUSA-N
MW427.60 g/mol
LogP3.99
Rot. Bonds9

About (2R,3S)-3-[[9-propan-2-yl-6-[(2,4,6-trimethyl-1,2-dihydropyridin-3-yl)methylamino]purin-2-yl]amino]hexan-2-ol

(2R,3S)-3-[[9-propan-2-yl-6-[(2,4,6-trimethyl-1,2-dihydropyridin-3-yl)methylamino]purin-2-yl]amino]hexan-2-ol (PubChem CID 135278493) has the molecular formula C23H37N7O and a molecular weight of 427.60 g/mol. Its IUPAC name is (2R,3S)-3-[[9-propan-2-yl-6-[(2,4,6-trimethyl-1,2-dihydropyridin-3-yl)methylamino]purin-2-yl]amino]hexan-2-ol.

Molecular Properties

Compound Name(2R,3S)-3-[[9-propan-2-yl-6-[(2,4,6-trimethyl-1,2-dihydropyridin-3-yl)methylamino]purin-2-yl]amino]hexan-2-ol
PubChem CID135278493
Molecular FormulaC23H37N7O
Molecular Weight427.60 g/mol
Exact Mass427.31
IUPAC Name(2R,3S)-3-[[9-propan-2-yl-6-[(2,4,6-trimethyl-1,2-dihydropyridin-3-yl)methylamino]purin-2-yl]amino]hexan-2-ol
SMILESCCC[C@H](Nc1nc(NCC2=C(C)C=C(C)NC2C)c2ncn(C(C)C)c2n1)[C@@H](C)O
InChIInChI=1S/C23H37N7O/c1-8-9-19(17(7)31)27-23-28-21(20-22(29-23)30(12-25-20)13(2)3)24-11-18-14(4)10-15(5)26-16(18)6/h10,12-13,16-17,19,26,31H,8-9,11H2,1-7H3,(H2,24,27,28,29)/t16?,17-,19+/m1/s1
InChIKeyOVJDLFLKWIPHQN-QIONWKSUSA-N
XLogP3.99
TPSA99.92 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.60
LogP ≤ 53.99
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Analyze (2R,3S)-3-[[9-propan-2-yl-6-[(2,4,6-trimethyl-1,2-dihydropyridin-3-yl)methylamino]purin-2-yl]amino]hexan-2-ol with MolForge

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Launch Full Analysis

Related Compounds

3-[[6-[(2-amino-5-fluorophenyl)methylamino]-9-propan-2-ylpurin-2-yl]amino]pentan-2-ol
CID 67003162
(2R)-2-[[6-(cyclopropylmethylamino)-9-propan-2-ylpurin-2-yl]amino]pentan-1-ol
CID 138485262
3-[[9-propan-2-yl-6-[[6-(trifluoromethyl)-3-pyridinyl]methylamino]purin-2-yl]amino]pentan-2-ol
CID 71053736
3-methyl-2-[[6-[(4-methylphenyl)methylamino]-9-propan-2-ylpurin-2-yl]amino]butan-1-ol;sulfane
CID 161351604
1-[[9-propan-2-yl-6-[(4-pyridin-2-ylphenyl)methylamino]purin-2-yl]amino]butan-1-ol
CID 118590041
(3S,4S)-4-[[9-propan-2-yl-6-(pyridin-3-ylmethylamino)purin-2-yl]amino]hexan-3-ol
CID 16718284
(3R,4S)-2-methyl-4-[[9-propan-2-yl-6-(pyridin-3-ylmethylamino)purin-2-yl]amino]hexan-3-ol
CID 16718335
2-N-[(3R)-2-methylpentan-3-yl]-9-propan-2-yl-6-N-(pyridin-3-ylmethyl)purine-2,6-diamine
CID 91472245
4-[[6-[(2-amino-5-methylphenyl)methylamino]-9-propan-2-ylpurin-2-yl]amino]-2-methylpentan-2-ol
CID 46927425
2-[[6-(benzylamino)-9-propan-2-ylpurin-2-yl]amino]butan-1-ol;ethane
CID 145002763
1-[[6-[(2-amino-5-methylphenyl)methylamino]-9-propan-2-ylpurin-2-yl]amino]propan-2-ol
CID 46927356
(2R)-2-[[6-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-9-propan-2-ylpurin-2-yl]amino]-3-methylbutan-1-ol
CID 171851734

Frequently Asked Questions

What is the IUPAC name of (2R,3S)-3-[[9-propan-2-yl-6-[(2,4,6-trimethyl-1,2-dihydropyridin-3-yl)methylamino]purin-2-yl]amino]hexan-2-ol?
The IUPAC name of (2R,3S)-3-[[9-propan-2-yl-6-[(2,4,6-trimethyl-1,2-dihydropyridin-3-yl)methylamino]purin-2-yl]amino]hexan-2-ol (CID 135278493) is (2R,3S)-3-[[9-propan-2-yl-6-[(2,4,6-trimethyl-1,2-dihydropyridin-3-yl)methylamino]purin-2-yl]amino]hexan-2-ol.
What is the SMILES notation for (2R,3S)-3-[[9-propan-2-yl-6-[(2,4,6-trimethyl-1,2-dihydropyridin-3-yl)methylamino]purin-2-yl]amino]hexan-2-ol?
The canonical SMILES for (2R,3S)-3-[[9-propan-2-yl-6-[(2,4,6-trimethyl-1,2-dihydropyridin-3-yl)methylamino]purin-2-yl]amino]hexan-2-ol is CCC[C@H](Nc1nc(NCC2=C(C)C=C(C)NC2C)c2ncn(C(C)C)c2n1)[C@@H](C)O.
What is the InChIKey of (2R,3S)-3-[[9-propan-2-yl-6-[(2,4,6-trimethyl-1,2-dihydropyridin-3-yl)methylamino]purin-2-yl]amino]hexan-2-ol?
The InChIKey is OVJDLFLKWIPHQN-QIONWKSUSA-N. The full InChI is InChI=1S/C23H37N7O/c1-8-9-19(17(7)31)27-23-28-21(20-22(29-23)30(12-25-20)13(2)3)24-11-18-14(4)10-15(5)26-16(18)6/h10,12-13,16-17,19,26,31H,8-9,11H2,1-7H3,(H2,24,27,28,29)/t16?,17-,19+/m1/s1.
What are the key properties of (2R,3S)-3-[[9-propan-2-yl-6-[(2,4,6-trimethyl-1,2-dihydropyridin-3-yl)methylamino]purin-2-yl]amino]hexan-2-ol?
(2R,3S)-3-[[9-propan-2-yl-6-[(2,4,6-trimethyl-1,2-dihydropyridin-3-yl)methylamino]purin-2-yl]amino]hexan-2-ol has a molecular weight of 427.60 g/mol, XLogP of 3.99, 9 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S)-3-[[9-propan-2-yl-6-[(2,4,6-trimethyl-1,2-dihydropyridin-3-yl)methylamino]purin-2-yl]amino]hexan-2-ol is sourced from PubChem (CID 135278493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).