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

C17H23N7O — CID 71517688

IUPAC(2S)-2-[[9-propan-2-yl-6-(pyridin-3-ylamino)purin-2-yl]amino]butan-1-ol
SMILESCC[C@@H](CO)Nc1nc(Nc2cccnc2)c2ncn(C(C)C)c2n1
InChIInChI=1S/C17H23N7O/c1-4-12(9-25)21-17-22-15(20-13-6-5-7-18-8-13)14-16(23-17)24(10-19-14)11(2)3/h5-8,10-12,25H,4,9H2,1-3H3,(H2,20,21,22,23)/t12-/m0/s1
InChIKeyVMSMVRDDPGJMQF-LBPRGKRZSA-N
MW341.42 g/mol
LogP2.73
Rot. Bonds7

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

(2S)-2-[[9-propan-2-yl-6-(pyridin-3-ylamino)purin-2-yl]amino]butan-1-ol (PubChem CID 71517688) has the molecular formula C17H23N7O and a molecular weight of 341.42 g/mol. Its IUPAC name is (2S)-2-[[9-propan-2-yl-6-(pyridin-3-ylamino)purin-2-yl]amino]butan-1-ol.

Molecular Properties

Compound Name(2S)-2-[[9-propan-2-yl-6-(pyridin-3-ylamino)purin-2-yl]amino]butan-1-ol
PubChem CID71517688
Molecular FormulaC17H23N7O
Molecular Weight341.42 g/mol
Exact Mass341.20
IUPAC Name(2S)-2-[[9-propan-2-yl-6-(pyridin-3-ylamino)purin-2-yl]amino]butan-1-ol
SMILESCC[C@@H](CO)Nc1nc(Nc2cccnc2)c2ncn(C(C)C)c2n1
InChIInChI=1S/C17H23N7O/c1-4-12(9-25)21-17-22-15(20-13-6-5-7-18-8-13)14-16(23-17)24(10-19-14)11(2)3/h5-8,10-12,25H,4,9H2,1-3H3,(H2,20,21,22,23)/t12-/m0/s1
InChIKeyVMSMVRDDPGJMQF-LBPRGKRZSA-N
XLogP2.73
TPSA100.78 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.42
LogP ≤ 52.73
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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

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Related Compounds

Roscovitine
CID 160355
Glu-P 2
CID 49970
Glu-P 1
CID 49971
Olomoucine
CID 4592
CC-930
CID 11597537
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
Lanraplenib
CID 118161062
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

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[9-propan-2-yl-6-(pyridin-3-ylamino)purin-2-yl]amino]butan-1-ol?
The IUPAC name of (2S)-2-[[9-propan-2-yl-6-(pyridin-3-ylamino)purin-2-yl]amino]butan-1-ol (CID 71517688) is (2S)-2-[[9-propan-2-yl-6-(pyridin-3-ylamino)purin-2-yl]amino]butan-1-ol.
What is the SMILES notation for (2S)-2-[[9-propan-2-yl-6-(pyridin-3-ylamino)purin-2-yl]amino]butan-1-ol?
The canonical SMILES for (2S)-2-[[9-propan-2-yl-6-(pyridin-3-ylamino)purin-2-yl]amino]butan-1-ol is CC[C@@H](CO)Nc1nc(Nc2cccnc2)c2ncn(C(C)C)c2n1.
What is the InChIKey of (2S)-2-[[9-propan-2-yl-6-(pyridin-3-ylamino)purin-2-yl]amino]butan-1-ol?
The InChIKey is VMSMVRDDPGJMQF-LBPRGKRZSA-N. The full InChI is InChI=1S/C17H23N7O/c1-4-12(9-25)21-17-22-15(20-13-6-5-7-18-8-13)14-16(23-17)24(10-19-14)11(2)3/h5-8,10-12,25H,4,9H2,1-3H3,(H2,20,21,22,23)/t12-/m0/s1.
What are the key properties of (2S)-2-[[9-propan-2-yl-6-(pyridin-3-ylamino)purin-2-yl]amino]butan-1-ol?
(2S)-2-[[9-propan-2-yl-6-(pyridin-3-ylamino)purin-2-yl]amino]butan-1-ol has a molecular weight of 341.42 g/mol, XLogP of 2.73, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[9-propan-2-yl-6-(pyridin-3-ylamino)purin-2-yl]amino]butan-1-ol is sourced from PubChem (CID 71517688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).