(3R,5S)-5-(hydroxymethyl)-1-[9-propan-2-yl-6-[(4-pyridin-2-ylphenyl)methylamino]purin-2-yl]pyrrolidin-3-ol

C25H29N7O2 — CID 70695463

IUPAC(3R,5S)-5-(hydroxymethyl)-1-[9-propan-2-yl-6-[(4-pyridin-2-ylphenyl)methylamino]purin-2-yl]pyrrolidin-3-ol
SMILESCC(C)n1cnc2c(NCc3ccc(-c4ccccn4)cc3)nc(N3C[C@H](O)C[C@H]3CO)nc21
InChIInChI=1S/C25H29N7O2/c1-16(2)32-15-28-22-23(29-25(30-24(22)32)31-13-20(34)11-19(31)14-33)27-12-17-6-8-18(9-7-17)21-5-3-4-10-26-21/h3-10,15-16,19-20,33-34H,11-14H2,1-2H3,(H,27,29,30)/t19-,20+/m0/s1
InChIKeyOQUWTJLQOZIRFA-VQTJNVASSA-N
MW459.55 g/mol
LogP3.01
Rot. Bonds7

About (3R,5S)-5-(hydroxymethyl)-1-[9-propan-2-yl-6-[(4-pyridin-2-ylphenyl)methylamino]purin-2-yl]pyrrolidin-3-ol

(3R,5S)-5-(hydroxymethyl)-1-[9-propan-2-yl-6-[(4-pyridin-2-ylphenyl)methylamino]purin-2-yl]pyrrolidin-3-ol (PubChem CID 70695463) has the molecular formula C25H29N7O2 and a molecular weight of 459.55 g/mol. Its IUPAC name is (3R,5S)-5-(hydroxymethyl)-1-[9-propan-2-yl-6-[(4-pyridin-2-ylphenyl)methylamino]purin-2-yl]pyrrolidin-3-ol.

Molecular Properties

Compound Name(3R,5S)-5-(hydroxymethyl)-1-[9-propan-2-yl-6-[(4-pyridin-2-ylphenyl)methylamino]purin-2-yl]pyrrolidin-3-ol
PubChem CID70695463
Molecular FormulaC25H29N7O2
Molecular Weight459.55 g/mol
Exact Mass459.24
IUPAC Name(3R,5S)-5-(hydroxymethyl)-1-[9-propan-2-yl-6-[(4-pyridin-2-ylphenyl)methylamino]purin-2-yl]pyrrolidin-3-ol
SMILESCC(C)n1cnc2c(NCc3ccc(-c4ccccn4)cc3)nc(N3C[C@H](O)C[C@H]3CO)nc21
InChIInChI=1S/C25H29N7O2/c1-16(2)32-15-28-22-23(29-25(30-24(22)32)31-13-20(34)11-19(31)14-33)27-12-17-6-8-18(9-7-17)21-5-3-4-10-26-21/h3-10,15-16,19-20,33-34H,11-14H2,1-2H3,(H,27,29,30)/t19-,20+/m0/s1
InChIKeyOQUWTJLQOZIRFA-VQTJNVASSA-N
XLogP3.01
TPSA112.22 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.55
LogP ≤ 53.01
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of (3R,5S)-5-(hydroxymethyl)-1-[9-propan-2-yl-6-[(4-pyridin-2-ylphenyl)methylamino]purin-2-yl]pyrrolidin-3-ol?
The IUPAC name of (3R,5S)-5-(hydroxymethyl)-1-[9-propan-2-yl-6-[(4-pyridin-2-ylphenyl)methylamino]purin-2-yl]pyrrolidin-3-ol (CID 70695463) is (3R,5S)-5-(hydroxymethyl)-1-[9-propan-2-yl-6-[(4-pyridin-2-ylphenyl)methylamino]purin-2-yl]pyrrolidin-3-ol.
What is the SMILES notation for (3R,5S)-5-(hydroxymethyl)-1-[9-propan-2-yl-6-[(4-pyridin-2-ylphenyl)methylamino]purin-2-yl]pyrrolidin-3-ol?
The canonical SMILES for (3R,5S)-5-(hydroxymethyl)-1-[9-propan-2-yl-6-[(4-pyridin-2-ylphenyl)methylamino]purin-2-yl]pyrrolidin-3-ol is CC(C)n1cnc2c(NCc3ccc(-c4ccccn4)cc3)nc(N3C[C@H](O)C[C@H]3CO)nc21.
What is the InChIKey of (3R,5S)-5-(hydroxymethyl)-1-[9-propan-2-yl-6-[(4-pyridin-2-ylphenyl)methylamino]purin-2-yl]pyrrolidin-3-ol?
The InChIKey is OQUWTJLQOZIRFA-VQTJNVASSA-N. The full InChI is InChI=1S/C25H29N7O2/c1-16(2)32-15-28-22-23(29-25(30-24(22)32)31-13-20(34)11-19(31)14-33)27-12-17-6-8-18(9-7-17)21-5-3-4-10-26-21/h3-10,15-16,19-20,33-34H,11-14H2,1-2H3,(H,27,29,30)/t19-,20+/m0/s1.
What are the key properties of (3R,5S)-5-(hydroxymethyl)-1-[9-propan-2-yl-6-[(4-pyridin-2-ylphenyl)methylamino]purin-2-yl]pyrrolidin-3-ol?
(3R,5S)-5-(hydroxymethyl)-1-[9-propan-2-yl-6-[(4-pyridin-2-ylphenyl)methylamino]purin-2-yl]pyrrolidin-3-ol has a molecular weight of 459.55 g/mol, XLogP of 3.01, 7 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,5S)-5-(hydroxymethyl)-1-[9-propan-2-yl-6-[(4-pyridin-2-ylphenyl)methylamino]purin-2-yl]pyrrolidin-3-ol is sourced from PubChem (CID 70695463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).