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

C24H28N6O — CID 71719747

IUPAC(2S)-2-[[9-propan-2-yl-6-[(4-pyridin-2-ylphenyl)methyl]purin-2-yl]amino]butan-1-ol
SMILESCC[C@@H](CO)Nc1nc(Cc2ccc(-c3ccccn3)cc2)c2ncn(C(C)C)c2n1
InChIInChI=1S/C24H28N6O/c1-4-19(14-31)27-24-28-21(22-23(29-24)30(15-26-22)16(2)3)13-17-8-10-18(11-9-17)20-7-5-6-12-25-20/h5-12,15-16,19,31H,4,13-14H2,1-3H3,(H,27,28,29)/t19-/m0/s1
InChIKeyWUTFIZGMCPBYJH-IBGZPJMESA-N
MW416.53 g/mol
LogP4.24
Rot. Bonds8

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

(2S)-2-[[9-propan-2-yl-6-[(4-pyridin-2-ylphenyl)methyl]purin-2-yl]amino]butan-1-ol (PubChem CID 71719747) has the molecular formula C24H28N6O and a molecular weight of 416.53 g/mol. Its IUPAC name is (2S)-2-[[9-propan-2-yl-6-[(4-pyridin-2-ylphenyl)methyl]purin-2-yl]amino]butan-1-ol.

Molecular Properties

Compound Name(2S)-2-[[9-propan-2-yl-6-[(4-pyridin-2-ylphenyl)methyl]purin-2-yl]amino]butan-1-ol
PubChem CID71719747
Molecular FormulaC24H28N6O
Molecular Weight416.53 g/mol
Exact Mass416.23
IUPAC Name(2S)-2-[[9-propan-2-yl-6-[(4-pyridin-2-ylphenyl)methyl]purin-2-yl]amino]butan-1-ol
SMILESCC[C@@H](CO)Nc1nc(Cc2ccc(-c3ccccn3)cc2)c2ncn(C(C)C)c2n1
InChIInChI=1S/C24H28N6O/c1-4-19(14-31)27-24-28-21(22-23(29-24)30(15-26-22)16(2)3)13-17-8-10-18(11-9-17)20-7-5-6-12-25-20/h5-12,15-16,19,31H,4,13-14H2,1-3H3,(H,27,28,29)/t19-/m0/s1
InChIKeyWUTFIZGMCPBYJH-IBGZPJMESA-N
XLogP4.24
TPSA88.75 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.53
LogP ≤ 54.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[9-propan-2-yl-6-[(4-pyridin-2-ylphenyl)methyl]purin-2-yl]amino]butan-1-ol?
The IUPAC name of (2S)-2-[[9-propan-2-yl-6-[(4-pyridin-2-ylphenyl)methyl]purin-2-yl]amino]butan-1-ol (CID 71719747) is (2S)-2-[[9-propan-2-yl-6-[(4-pyridin-2-ylphenyl)methyl]purin-2-yl]amino]butan-1-ol.
What is the SMILES notation for (2S)-2-[[9-propan-2-yl-6-[(4-pyridin-2-ylphenyl)methyl]purin-2-yl]amino]butan-1-ol?
The canonical SMILES for (2S)-2-[[9-propan-2-yl-6-[(4-pyridin-2-ylphenyl)methyl]purin-2-yl]amino]butan-1-ol is CC[C@@H](CO)Nc1nc(Cc2ccc(-c3ccccn3)cc2)c2ncn(C(C)C)c2n1.
What is the InChIKey of (2S)-2-[[9-propan-2-yl-6-[(4-pyridin-2-ylphenyl)methyl]purin-2-yl]amino]butan-1-ol?
The InChIKey is WUTFIZGMCPBYJH-IBGZPJMESA-N. The full InChI is InChI=1S/C24H28N6O/c1-4-19(14-31)27-24-28-21(22-23(29-24)30(15-26-22)16(2)3)13-17-8-10-18(11-9-17)20-7-5-6-12-25-20/h5-12,15-16,19,31H,4,13-14H2,1-3H3,(H,27,28,29)/t19-/m0/s1.
What are the key properties of (2S)-2-[[9-propan-2-yl-6-[(4-pyridin-2-ylphenyl)methyl]purin-2-yl]amino]butan-1-ol?
(2S)-2-[[9-propan-2-yl-6-[(4-pyridin-2-ylphenyl)methyl]purin-2-yl]amino]butan-1-ol has a molecular weight of 416.53 g/mol, XLogP of 4.24, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[9-propan-2-yl-6-[(4-pyridin-2-ylphenyl)methyl]purin-2-yl]amino]butan-1-ol is sourced from PubChem (CID 71719747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).