(2S)-3-[[9-propan-2-yl-6-[(4-pyridin-3-ylphenyl)methylamino]purin-2-yl]amino]propane-1,2-diol

C23H27N7O2 — CID 46912867

IUPAC(2S)-3-[[9-propan-2-yl-6-[(4-pyridin-3-ylphenyl)methylamino]purin-2-yl]amino]propane-1,2-diol
SMILESCC(C)n1cnc2c(NCc3ccc(-c4cccnc4)cc3)nc(NC[C@H](O)CO)nc21
InChIInChI=1S/C23H27N7O2/c1-15(2)30-14-27-20-21(28-23(29-22(20)30)26-12-19(32)13-31)25-10-16-5-7-17(8-6-16)18-4-3-9-24-11-18/h3-9,11,14-15,19,31-32H,10,12-13H2,1-2H3,(H2,25,26,28,29)/t19-/m0/s1
InChIKeyNWBBHALFWJHGGL-IBGZPJMESA-N
MW433.52 g/mol
LogP2.85
Rot. Bonds9

About (2S)-3-[[9-propan-2-yl-6-[(4-pyridin-3-ylphenyl)methylamino]purin-2-yl]amino]propane-1,2-diol

(2S)-3-[[9-propan-2-yl-6-[(4-pyridin-3-ylphenyl)methylamino]purin-2-yl]amino]propane-1,2-diol (PubChem CID 46912867) has the molecular formula C23H27N7O2 and a molecular weight of 433.52 g/mol. Its IUPAC name is (2S)-3-[[9-propan-2-yl-6-[(4-pyridin-3-ylphenyl)methylamino]purin-2-yl]amino]propane-1,2-diol.

Molecular Properties

Compound Name(2S)-3-[[9-propan-2-yl-6-[(4-pyridin-3-ylphenyl)methylamino]purin-2-yl]amino]propane-1,2-diol
PubChem CID46912867
Molecular FormulaC23H27N7O2
Molecular Weight433.52 g/mol
Exact Mass433.22
IUPAC Name(2S)-3-[[9-propan-2-yl-6-[(4-pyridin-3-ylphenyl)methylamino]purin-2-yl]amino]propane-1,2-diol
SMILESCC(C)n1cnc2c(NCc3ccc(-c4cccnc4)cc3)nc(NC[C@H](O)CO)nc21
InChIInChI=1S/C23H27N7O2/c1-15(2)30-14-27-20-21(28-23(29-22(20)30)26-12-19(32)13-31)25-10-16-5-7-17(8-6-16)18-4-3-9-24-11-18/h3-9,11,14-15,19,31-32H,10,12-13H2,1-2H3,(H2,25,26,28,29)/t19-/m0/s1
InChIKeyNWBBHALFWJHGGL-IBGZPJMESA-N
XLogP2.85
TPSA121.01 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.52
LogP ≤ 52.85
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Analyze (2S)-3-[[9-propan-2-yl-6-[(4-pyridin-3-ylphenyl)methylamino]purin-2-yl]amino]propane-1,2-diol with MolForge

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Launch Full Analysis

Related Compounds

(2S)-3-[[9-propan-2-yl-6-[(4-thiophen-3-ylphenyl)methylamino]purin-2-yl]amino]propane-1,2-diol
CID 46912951
2-[[9-propan-2-yl-6-[(4-pyridin-2-ylphenyl)methylamino]purin-2-yl]amino]ethanol
CID 70219818
3-[[6-(benzylamino)-9-ethylpurin-2-yl]amino]propane-1,2-diol
CID 78323721
(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-(3-aminopropyl)-6-N-[(4-phenylphenyl)methyl]-9-propan-2-ylpurine-2,6-diamine;ethanamine;ethane
CID 142220807
9-propan-2-yl-2-pyridin-3-yl-N-[(5-pyridin-4-yl-2-pyridinyl)methyl]purin-6-amine
CID 168994694
2-N-[(3R)-2-methylpentan-3-yl]-9-propan-2-yl-6-N-(pyridin-3-ylmethyl)purine-2,6-diamine
CID 91472245
6-N-[2-(4-methoxyphenyl)ethyl]-9-propan-2-yl-2-N-(pyridin-3-ylmethyl)purine-2,6-diamine
CID 117080623
(2R)-4-methyl-2-[[9-propan-2-yl-6-[(4-pyridin-2-ylphenyl)methylamino]purin-2-yl]amino]pentan-1-ol
CID 166148304
3-methyl-2-[[6-[(4-methylphenyl)methylamino]-9-propan-2-ylpurin-2-yl]amino]butan-1-ol;sulfane
CID 161351604
1-[[9-butan-2-yl-6-(pyridin-3-ylmethylamino)purin-2-yl]amino]-2-methylpropan-2-ol;ethane
CID 142862962

Frequently Asked Questions

What is the IUPAC name of (2S)-3-[[9-propan-2-yl-6-[(4-pyridin-3-ylphenyl)methylamino]purin-2-yl]amino]propane-1,2-diol?
The IUPAC name of (2S)-3-[[9-propan-2-yl-6-[(4-pyridin-3-ylphenyl)methylamino]purin-2-yl]amino]propane-1,2-diol (CID 46912867) is (2S)-3-[[9-propan-2-yl-6-[(4-pyridin-3-ylphenyl)methylamino]purin-2-yl]amino]propane-1,2-diol.
What is the SMILES notation for (2S)-3-[[9-propan-2-yl-6-[(4-pyridin-3-ylphenyl)methylamino]purin-2-yl]amino]propane-1,2-diol?
The canonical SMILES for (2S)-3-[[9-propan-2-yl-6-[(4-pyridin-3-ylphenyl)methylamino]purin-2-yl]amino]propane-1,2-diol is CC(C)n1cnc2c(NCc3ccc(-c4cccnc4)cc3)nc(NC[C@H](O)CO)nc21.
What is the InChIKey of (2S)-3-[[9-propan-2-yl-6-[(4-pyridin-3-ylphenyl)methylamino]purin-2-yl]amino]propane-1,2-diol?
The InChIKey is NWBBHALFWJHGGL-IBGZPJMESA-N. The full InChI is InChI=1S/C23H27N7O2/c1-15(2)30-14-27-20-21(28-23(29-22(20)30)26-12-19(32)13-31)25-10-16-5-7-17(8-6-16)18-4-3-9-24-11-18/h3-9,11,14-15,19,31-32H,10,12-13H2,1-2H3,(H2,25,26,28,29)/t19-/m0/s1.
What are the key properties of (2S)-3-[[9-propan-2-yl-6-[(4-pyridin-3-ylphenyl)methylamino]purin-2-yl]amino]propane-1,2-diol?
(2S)-3-[[9-propan-2-yl-6-[(4-pyridin-3-ylphenyl)methylamino]purin-2-yl]amino]propane-1,2-diol has a molecular weight of 433.52 g/mol, XLogP of 2.85, 9 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-[[9-propan-2-yl-6-[(4-pyridin-3-ylphenyl)methylamino]purin-2-yl]amino]propane-1,2-diol is sourced from PubChem (CID 46912867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).