(2S)-4-[[9-propan-2-yl-6-[(4-pyridin-2-ylphenyl)methylamino]purin-2-yl]amino]butane-1,2-diol

C24H29N7O2 — CID 70684923

IUPAC(2S)-4-[[9-propan-2-yl-6-[(4-pyridin-2-ylphenyl)methylamino]purin-2-yl]amino]butane-1,2-diol
SMILESCC(C)n1cnc2c(NCc3ccc(-c4ccccn4)cc3)nc(NCC[C@H](O)CO)nc21
InChIInChI=1S/C24H29N7O2/c1-16(2)31-15-28-21-22(29-24(30-23(21)31)26-12-10-19(33)14-32)27-13-17-6-8-18(9-7-17)20-5-3-4-11-25-20/h3-9,11,15-16,19,32-33H,10,12-14H2,1-2H3,(H2,26,27,29,30)/t19-/m0/s1
InChIKeyRURHVWQWTJYUPS-IBGZPJMESA-N
MW447.54 g/mol
LogP3.24
Rot. Bonds10

About (2S)-4-[[9-propan-2-yl-6-[(4-pyridin-2-ylphenyl)methylamino]purin-2-yl]amino]butane-1,2-diol

(2S)-4-[[9-propan-2-yl-6-[(4-pyridin-2-ylphenyl)methylamino]purin-2-yl]amino]butane-1,2-diol (PubChem CID 70684923) has the molecular formula C24H29N7O2 and a molecular weight of 447.54 g/mol. Its IUPAC name is (2S)-4-[[9-propan-2-yl-6-[(4-pyridin-2-ylphenyl)methylamino]purin-2-yl]amino]butane-1,2-diol.

Molecular Properties

Compound Name(2S)-4-[[9-propan-2-yl-6-[(4-pyridin-2-ylphenyl)methylamino]purin-2-yl]amino]butane-1,2-diol
PubChem CID70684923
Molecular FormulaC24H29N7O2
Molecular Weight447.54 g/mol
Exact Mass447.24
IUPAC Name(2S)-4-[[9-propan-2-yl-6-[(4-pyridin-2-ylphenyl)methylamino]purin-2-yl]amino]butane-1,2-diol
SMILESCC(C)n1cnc2c(NCc3ccc(-c4ccccn4)cc3)nc(NCC[C@H](O)CO)nc21
InChIInChI=1S/C24H29N7O2/c1-16(2)31-15-28-21-22(29-24(30-23(21)31)26-12-10-19(33)14-32)27-13-17-6-8-18(9-7-17)20-5-3-4-11-25-20/h3-9,11,15-16,19,32-33H,10,12-14H2,1-2H3,(H2,26,27,29,30)/t19-/m0/s1
InChIKeyRURHVWQWTJYUPS-IBGZPJMESA-N
XLogP3.24
TPSA121.01 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.54
LogP ≤ 53.24
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Analyze (2S)-4-[[9-propan-2-yl-6-[(4-pyridin-2-ylphenyl)methylamino]purin-2-yl]amino]butane-1,2-diol 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 (2S)-4-[[9-propan-2-yl-6-[(4-pyridin-2-ylphenyl)methylamino]purin-2-yl]amino]butane-1,2-diol?
The IUPAC name of (2S)-4-[[9-propan-2-yl-6-[(4-pyridin-2-ylphenyl)methylamino]purin-2-yl]amino]butane-1,2-diol (CID 70684923) is (2S)-4-[[9-propan-2-yl-6-[(4-pyridin-2-ylphenyl)methylamino]purin-2-yl]amino]butane-1,2-diol.
What is the SMILES notation for (2S)-4-[[9-propan-2-yl-6-[(4-pyridin-2-ylphenyl)methylamino]purin-2-yl]amino]butane-1,2-diol?
The canonical SMILES for (2S)-4-[[9-propan-2-yl-6-[(4-pyridin-2-ylphenyl)methylamino]purin-2-yl]amino]butane-1,2-diol is CC(C)n1cnc2c(NCc3ccc(-c4ccccn4)cc3)nc(NCC[C@H](O)CO)nc21.
What is the InChIKey of (2S)-4-[[9-propan-2-yl-6-[(4-pyridin-2-ylphenyl)methylamino]purin-2-yl]amino]butane-1,2-diol?
The InChIKey is RURHVWQWTJYUPS-IBGZPJMESA-N. The full InChI is InChI=1S/C24H29N7O2/c1-16(2)31-15-28-21-22(29-24(30-23(21)31)26-12-10-19(33)14-32)27-13-17-6-8-18(9-7-17)20-5-3-4-11-25-20/h3-9,11,15-16,19,32-33H,10,12-14H2,1-2H3,(H2,26,27,29,30)/t19-/m0/s1.
What are the key properties of (2S)-4-[[9-propan-2-yl-6-[(4-pyridin-2-ylphenyl)methylamino]purin-2-yl]amino]butane-1,2-diol?
(2S)-4-[[9-propan-2-yl-6-[(4-pyridin-2-ylphenyl)methylamino]purin-2-yl]amino]butane-1,2-diol has a molecular weight of 447.54 g/mol, XLogP of 3.24, 10 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-4-[[9-propan-2-yl-6-[(4-pyridin-2-ylphenyl)methylamino]purin-2-yl]amino]butane-1,2-diol is sourced from PubChem (CID 70684923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).