(2R)-3-methyl-2-[[9-propan-2-yl-6-[(4-pyridin-2-ylphenyl)methylamino]purin-2-yl]amino]butan-1-ol

C25H31N7O — CID 25052988

IUPAC(2R)-3-methyl-2-[[9-propan-2-yl-6-[(4-pyridin-2-ylphenyl)methylamino]purin-2-yl]amino]butan-1-ol
SMILESCC(C)[C@H](CO)Nc1nc(NCc2ccc(-c3ccccn3)cc2)c2ncn(C(C)C)c2n1
InChIInChI=1S/C25H31N7O/c1-16(2)21(14-33)29-25-30-23(22-24(31-25)32(15-28-22)17(3)4)27-13-18-8-10-19(11-9-18)20-7-5-6-12-26-20/h5-12,15-17,21,33H,13-14H2,1-4H3,(H2,27,29,30,31)/t21-/m0/s1
InChIKeyKORMOHIBSWURFV-NRFANRHFSA-N
MW445.57 g/mol
LogP4.51
Rot. Bonds9

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

(2R)-3-methyl-2-[[9-propan-2-yl-6-[(4-pyridin-2-ylphenyl)methylamino]purin-2-yl]amino]butan-1-ol (PubChem CID 25052988) has the molecular formula C25H31N7O and a molecular weight of 445.57 g/mol. Its IUPAC name is (2R)-3-methyl-2-[[9-propan-2-yl-6-[(4-pyridin-2-ylphenyl)methylamino]purin-2-yl]amino]butan-1-ol.

Molecular Properties

Compound Name(2R)-3-methyl-2-[[9-propan-2-yl-6-[(4-pyridin-2-ylphenyl)methylamino]purin-2-yl]amino]butan-1-ol
PubChem CID25052988
Molecular FormulaC25H31N7O
Molecular Weight445.57 g/mol
Exact Mass445.26
IUPAC Name(2R)-3-methyl-2-[[9-propan-2-yl-6-[(4-pyridin-2-ylphenyl)methylamino]purin-2-yl]amino]butan-1-ol
SMILESCC(C)[C@H](CO)Nc1nc(NCc2ccc(-c3ccccn3)cc2)c2ncn(C(C)C)c2n1
InChIInChI=1S/C25H31N7O/c1-16(2)21(14-33)29-25-30-23(22-24(31-25)32(15-28-22)17(3)4)27-13-18-8-10-19(11-9-18)20-7-5-6-12-26-20/h5-12,15-17,21,33H,13-14H2,1-4H3,(H2,27,29,30,31)/t21-/m0/s1
InChIKeyKORMOHIBSWURFV-NRFANRHFSA-N
XLogP4.51
TPSA100.78 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.57
LogP ≤ 54.51
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of (2R)-3-methyl-2-[[9-propan-2-yl-6-[(4-pyridin-2-ylphenyl)methylamino]purin-2-yl]amino]butan-1-ol?
The IUPAC name of (2R)-3-methyl-2-[[9-propan-2-yl-6-[(4-pyridin-2-ylphenyl)methylamino]purin-2-yl]amino]butan-1-ol (CID 25052988) is (2R)-3-methyl-2-[[9-propan-2-yl-6-[(4-pyridin-2-ylphenyl)methylamino]purin-2-yl]amino]butan-1-ol.
What is the SMILES notation for (2R)-3-methyl-2-[[9-propan-2-yl-6-[(4-pyridin-2-ylphenyl)methylamino]purin-2-yl]amino]butan-1-ol?
The canonical SMILES for (2R)-3-methyl-2-[[9-propan-2-yl-6-[(4-pyridin-2-ylphenyl)methylamino]purin-2-yl]amino]butan-1-ol is CC(C)[C@H](CO)Nc1nc(NCc2ccc(-c3ccccn3)cc2)c2ncn(C(C)C)c2n1.
What is the InChIKey of (2R)-3-methyl-2-[[9-propan-2-yl-6-[(4-pyridin-2-ylphenyl)methylamino]purin-2-yl]amino]butan-1-ol?
The InChIKey is KORMOHIBSWURFV-NRFANRHFSA-N. The full InChI is InChI=1S/C25H31N7O/c1-16(2)21(14-33)29-25-30-23(22-24(31-25)32(15-28-22)17(3)4)27-13-18-8-10-19(11-9-18)20-7-5-6-12-26-20/h5-12,15-17,21,33H,13-14H2,1-4H3,(H2,27,29,30,31)/t21-/m0/s1.
What are the key properties of (2R)-3-methyl-2-[[9-propan-2-yl-6-[(4-pyridin-2-ylphenyl)methylamino]purin-2-yl]amino]butan-1-ol?
(2R)-3-methyl-2-[[9-propan-2-yl-6-[(4-pyridin-2-ylphenyl)methylamino]purin-2-yl]amino]butan-1-ol has a molecular weight of 445.57 g/mol, XLogP of 4.51, 9 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-3-methyl-2-[[9-propan-2-yl-6-[(4-pyridin-2-ylphenyl)methylamino]purin-2-yl]amino]butan-1-ol is sourced from PubChem (CID 25052988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).