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

C24H29N7O — CID 25052986

IUPAC(2R)-2-[[9-propan-2-yl-6-[(3-pyridin-3-ylphenyl)methylamino]purin-2-yl]amino]butan-1-ol
SMILESCC[C@H](CO)Nc1nc(NCc2cccc(-c3cccnc3)c2)c2ncn(C(C)C)c2n1
InChIInChI=1S/C24H29N7O/c1-4-20(14-32)28-24-29-22(21-23(30-24)31(15-27-21)16(2)3)26-12-17-7-5-8-18(11-17)19-9-6-10-25-13-19/h5-11,13,15-16,20,32H,4,12,14H2,1-3H3,(H2,26,28,29,30)/t20-/m1/s1
InChIKeyZWUPUXULZQIENS-HXUWFJFHSA-N
MW431.54 g/mol
LogP4.26
Rot. Bonds9

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

(2R)-2-[[9-propan-2-yl-6-[(3-pyridin-3-ylphenyl)methylamino]purin-2-yl]amino]butan-1-ol (PubChem CID 25052986) has the molecular formula C24H29N7O and a molecular weight of 431.54 g/mol. Its IUPAC name is (2R)-2-[[9-propan-2-yl-6-[(3-pyridin-3-ylphenyl)methylamino]purin-2-yl]amino]butan-1-ol.

Molecular Properties

Compound Name(2R)-2-[[9-propan-2-yl-6-[(3-pyridin-3-ylphenyl)methylamino]purin-2-yl]amino]butan-1-ol
PubChem CID25052986
Molecular FormulaC24H29N7O
Molecular Weight431.54 g/mol
Exact Mass431.24
IUPAC Name(2R)-2-[[9-propan-2-yl-6-[(3-pyridin-3-ylphenyl)methylamino]purin-2-yl]amino]butan-1-ol
SMILESCC[C@H](CO)Nc1nc(NCc2cccc(-c3cccnc3)c2)c2ncn(C(C)C)c2n1
InChIInChI=1S/C24H29N7O/c1-4-20(14-32)28-24-29-22(21-23(30-24)31(15-27-21)16(2)3)26-12-17-7-5-8-18(11-17)19-9-6-10-25-13-19/h5-11,13,15-16,20,32H,4,12,14H2,1-3H3,(H2,26,28,29,30)/t20-/m1/s1
InChIKeyZWUPUXULZQIENS-HXUWFJFHSA-N
XLogP4.26
TPSA100.78 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.54
LogP ≤ 54.26
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[[9-propan-2-yl-6-[(3-pyridin-3-ylphenyl)methylamino]purin-2-yl]amino]butan-1-ol?
The IUPAC name of (2R)-2-[[9-propan-2-yl-6-[(3-pyridin-3-ylphenyl)methylamino]purin-2-yl]amino]butan-1-ol (CID 25052986) is (2R)-2-[[9-propan-2-yl-6-[(3-pyridin-3-ylphenyl)methylamino]purin-2-yl]amino]butan-1-ol.
What is the SMILES notation for (2R)-2-[[9-propan-2-yl-6-[(3-pyridin-3-ylphenyl)methylamino]purin-2-yl]amino]butan-1-ol?
The canonical SMILES for (2R)-2-[[9-propan-2-yl-6-[(3-pyridin-3-ylphenyl)methylamino]purin-2-yl]amino]butan-1-ol is CC[C@H](CO)Nc1nc(NCc2cccc(-c3cccnc3)c2)c2ncn(C(C)C)c2n1.
What is the InChIKey of (2R)-2-[[9-propan-2-yl-6-[(3-pyridin-3-ylphenyl)methylamino]purin-2-yl]amino]butan-1-ol?
The InChIKey is ZWUPUXULZQIENS-HXUWFJFHSA-N. The full InChI is InChI=1S/C24H29N7O/c1-4-20(14-32)28-24-29-22(21-23(30-24)31(15-27-21)16(2)3)26-12-17-7-5-8-18(11-17)19-9-6-10-25-13-19/h5-11,13,15-16,20,32H,4,12,14H2,1-3H3,(H2,26,28,29,30)/t20-/m1/s1.
What are the key properties of (2R)-2-[[9-propan-2-yl-6-[(3-pyridin-3-ylphenyl)methylamino]purin-2-yl]amino]butan-1-ol?
(2R)-2-[[9-propan-2-yl-6-[(3-pyridin-3-ylphenyl)methylamino]purin-2-yl]amino]butan-1-ol has a molecular weight of 431.54 g/mol, XLogP of 4.26, 9 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[[9-propan-2-yl-6-[(3-pyridin-3-ylphenyl)methylamino]purin-2-yl]amino]butan-1-ol is sourced from PubChem (CID 25052986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).