(2S)-3-methyl-2-[[9-propan-2-yl-6-(pyridin-4-ylamino)purin-2-yl]amino]butan-1-ol

C18H25N7O — CID 71517860

IUPAC(2S)-3-methyl-2-[[9-propan-2-yl-6-(pyridin-4-ylamino)purin-2-yl]amino]butan-1-ol
SMILESCC(C)[C@@H](CO)Nc1nc(Nc2ccncc2)c2ncn(C(C)C)c2n1
InChIInChI=1S/C18H25N7O/c1-11(2)14(9-26)22-18-23-16(21-13-5-7-19-8-6-13)15-17(24-18)25(10-20-15)12(3)4/h5-8,10-12,14,26H,9H2,1-4H3,(H2,19,21,22,23,24)/t14-/m1/s1
InChIKeyNCBDOQFSGNRAHL-CQSZACIVSA-N
MW355.45 g/mol
LogP2.97
Rot. Bonds7

About (2S)-3-methyl-2-[[9-propan-2-yl-6-(pyridin-4-ylamino)purin-2-yl]amino]butan-1-ol

(2S)-3-methyl-2-[[9-propan-2-yl-6-(pyridin-4-ylamino)purin-2-yl]amino]butan-1-ol (PubChem CID 71517860) has the molecular formula C18H25N7O and a molecular weight of 355.45 g/mol. Its IUPAC name is (2S)-3-methyl-2-[[9-propan-2-yl-6-(pyridin-4-ylamino)purin-2-yl]amino]butan-1-ol.

Molecular Properties

Compound Name(2S)-3-methyl-2-[[9-propan-2-yl-6-(pyridin-4-ylamino)purin-2-yl]amino]butan-1-ol
PubChem CID71517860
Molecular FormulaC18H25N7O
Molecular Weight355.45 g/mol
Exact Mass355.21
IUPAC Name(2S)-3-methyl-2-[[9-propan-2-yl-6-(pyridin-4-ylamino)purin-2-yl]amino]butan-1-ol
SMILESCC(C)[C@@H](CO)Nc1nc(Nc2ccncc2)c2ncn(C(C)C)c2n1
InChIInChI=1S/C18H25N7O/c1-11(2)14(9-26)22-18-23-16(21-13-5-7-19-8-6-13)15-17(24-18)25(10-20-15)12(3)4/h5-8,10-12,14,26H,9H2,1-4H3,(H2,19,21,22,23,24)/t14-/m1/s1
InChIKeyNCBDOQFSGNRAHL-CQSZACIVSA-N
XLogP2.97
TPSA100.78 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.45
LogP ≤ 52.97
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze (2S)-3-methyl-2-[[9-propan-2-yl-6-(pyridin-4-ylamino)purin-2-yl]amino]butan-1-ol with MolForge

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Related Compounds

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CID 160355
Glu-P 1
CID 49971
Olomoucine
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Vs-5584
CID 46912230
Purvalanol A
CID 456214
2-({6-[(3-Chlorophenyl)amino]-9-isopropyl-9H-purin-2-yl}amino)ethanol
CID 2856
Fadraciclib
CID 24983461
2-(1-Ethyl-2-hydroxyethylamino)-6-benzylamino-9-isopropylpurine
CID 5097
(2R)-2-({9-(1-methylethyl)-6-[(4-pyridin-2-ylbenzyl)amino]-9H-purin-2-yl}amino)butan-1-ol
CID 10224714
(2~{R})-2-[[6-[(4-phenylphenyl)methylamino]-9-propan-2-yl-purin-2-yl]amino]butan-1-ol
CID 10137573
Ruserontinib
CID 54760385
Trans-4-{2-[(1r)-1-Hydroxyethyl]imidazo[4,5-D]pyrrolo[2,3-B]pyridin-1(6h)-Yl}cyclohexanecarbonitrile
CID 58394837

Frequently Asked Questions

What is the IUPAC name of (2S)-3-methyl-2-[[9-propan-2-yl-6-(pyridin-4-ylamino)purin-2-yl]amino]butan-1-ol?
The IUPAC name of (2S)-3-methyl-2-[[9-propan-2-yl-6-(pyridin-4-ylamino)purin-2-yl]amino]butan-1-ol (CID 71517860) is (2S)-3-methyl-2-[[9-propan-2-yl-6-(pyridin-4-ylamino)purin-2-yl]amino]butan-1-ol.
What is the SMILES notation for (2S)-3-methyl-2-[[9-propan-2-yl-6-(pyridin-4-ylamino)purin-2-yl]amino]butan-1-ol?
The canonical SMILES for (2S)-3-methyl-2-[[9-propan-2-yl-6-(pyridin-4-ylamino)purin-2-yl]amino]butan-1-ol is CC(C)[C@@H](CO)Nc1nc(Nc2ccncc2)c2ncn(C(C)C)c2n1.
What is the InChIKey of (2S)-3-methyl-2-[[9-propan-2-yl-6-(pyridin-4-ylamino)purin-2-yl]amino]butan-1-ol?
The InChIKey is NCBDOQFSGNRAHL-CQSZACIVSA-N. The full InChI is InChI=1S/C18H25N7O/c1-11(2)14(9-26)22-18-23-16(21-13-5-7-19-8-6-13)15-17(24-18)25(10-20-15)12(3)4/h5-8,10-12,14,26H,9H2,1-4H3,(H2,19,21,22,23,24)/t14-/m1/s1.
What are the key properties of (2S)-3-methyl-2-[[9-propan-2-yl-6-(pyridin-4-ylamino)purin-2-yl]amino]butan-1-ol?
(2S)-3-methyl-2-[[9-propan-2-yl-6-(pyridin-4-ylamino)purin-2-yl]amino]butan-1-ol has a molecular weight of 355.45 g/mol, XLogP of 2.97, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-methyl-2-[[9-propan-2-yl-6-(pyridin-4-ylamino)purin-2-yl]amino]butan-1-ol is sourced from PubChem (CID 71517860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).