(3R,4R)-1-[6-[1-[(1S)-1-cyclobutylethyl]indazol-5-yl]-9-(oxan-2-yl)purin-2-yl]-4-(hydroxymethyl)piperidin-3-ol

C29H37N7O3 — CID 71135676

IUPAC(3R,4R)-1-[6-[1-[(1S)-1-cyclobutylethyl]indazol-5-yl]-9-(oxan-2-yl)purin-2-yl]-4-(hydroxymethyl)piperidin-3-ol
SMILESC[C@@H](C1CCC1)n1ncc2cc(-c3nc(N4CC[C@H](CO)[C@@H](O)C4)nc4c3ncn4C3CCCCO3)ccc21
InChIInChI=1S/C29H37N7O3/c1-18(19-5-4-6-19)36-23-9-8-20(13-22(23)14-31-36)26-27-28(35(17-30-27)25-7-2-3-12-39-25)33-29(32-26)34-11-10-21(16-37)24(38)15-34/h8-9,13-14,17-19,21,24-25,37-38H,2-7,10-12,15-16H2,1H3/t18-,21+,24-,25?/m0/s1
InChIKeyUYIDKQPCARWLPB-KCZVWQCPSA-N
MW531.66 g/mol
LogP4.08
Rot. Bonds6

About (3R,4R)-1-[6-[1-[(1S)-1-cyclobutylethyl]indazol-5-yl]-9-(oxan-2-yl)purin-2-yl]-4-(hydroxymethyl)piperidin-3-ol

(3R,4R)-1-[6-[1-[(1S)-1-cyclobutylethyl]indazol-5-yl]-9-(oxan-2-yl)purin-2-yl]-4-(hydroxymethyl)piperidin-3-ol (PubChem CID 71135676) has the molecular formula C29H37N7O3 and a molecular weight of 531.66 g/mol. Its IUPAC name is (3R,4R)-1-[6-[1-[(1S)-1-cyclobutylethyl]indazol-5-yl]-9-(oxan-2-yl)purin-2-yl]-4-(hydroxymethyl)piperidin-3-ol.

Molecular Properties

Compound Name(3R,4R)-1-[6-[1-[(1S)-1-cyclobutylethyl]indazol-5-yl]-9-(oxan-2-yl)purin-2-yl]-4-(hydroxymethyl)piperidin-3-ol
PubChem CID71135676
Molecular FormulaC29H37N7O3
Molecular Weight531.66 g/mol
Exact Mass531.30
IUPAC Name(3R,4R)-1-[6-[1-[(1S)-1-cyclobutylethyl]indazol-5-yl]-9-(oxan-2-yl)purin-2-yl]-4-(hydroxymethyl)piperidin-3-ol
SMILESC[C@@H](C1CCC1)n1ncc2cc(-c3nc(N4CC[C@H](CO)[C@@H](O)C4)nc4c3ncn4C3CCCCO3)ccc21
InChIInChI=1S/C29H37N7O3/c1-18(19-5-4-6-19)36-23-9-8-20(13-22(23)14-31-36)26-27-28(35(17-30-27)25-7-2-3-12-39-25)33-29(32-26)34-11-10-21(16-37)24(38)15-34/h8-9,13-14,17-19,21,24-25,37-38H,2-7,10-12,15-16H2,1H3/t18-,21+,24-,25?/m0/s1
InChIKeyUYIDKQPCARWLPB-KCZVWQCPSA-N
XLogP4.08
TPSA114.35 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500531.66
LogP ≤ 54.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Analyze (3R,4R)-1-[6-[1-[(1S)-1-cyclobutylethyl]indazol-5-yl]-9-(oxan-2-yl)purin-2-yl]-4-(hydroxymethyl)piperidin-3-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 (3R,4R)-1-[6-[1-[(1S)-1-cyclobutylethyl]indazol-5-yl]-9-(oxan-2-yl)purin-2-yl]-4-(hydroxymethyl)piperidin-3-ol?
The IUPAC name of (3R,4R)-1-[6-[1-[(1S)-1-cyclobutylethyl]indazol-5-yl]-9-(oxan-2-yl)purin-2-yl]-4-(hydroxymethyl)piperidin-3-ol (CID 71135676) is (3R,4R)-1-[6-[1-[(1S)-1-cyclobutylethyl]indazol-5-yl]-9-(oxan-2-yl)purin-2-yl]-4-(hydroxymethyl)piperidin-3-ol.
What is the SMILES notation for (3R,4R)-1-[6-[1-[(1S)-1-cyclobutylethyl]indazol-5-yl]-9-(oxan-2-yl)purin-2-yl]-4-(hydroxymethyl)piperidin-3-ol?
The canonical SMILES for (3R,4R)-1-[6-[1-[(1S)-1-cyclobutylethyl]indazol-5-yl]-9-(oxan-2-yl)purin-2-yl]-4-(hydroxymethyl)piperidin-3-ol is C[C@@H](C1CCC1)n1ncc2cc(-c3nc(N4CC[C@H](CO)[C@@H](O)C4)nc4c3ncn4C3CCCCO3)ccc21.
What is the InChIKey of (3R,4R)-1-[6-[1-[(1S)-1-cyclobutylethyl]indazol-5-yl]-9-(oxan-2-yl)purin-2-yl]-4-(hydroxymethyl)piperidin-3-ol?
The InChIKey is UYIDKQPCARWLPB-KCZVWQCPSA-N. The full InChI is InChI=1S/C29H37N7O3/c1-18(19-5-4-6-19)36-23-9-8-20(13-22(23)14-31-36)26-27-28(35(17-30-27)25-7-2-3-12-39-25)33-29(32-26)34-11-10-21(16-37)24(38)15-34/h8-9,13-14,17-19,21,24-25,37-38H,2-7,10-12,15-16H2,1H3/t18-,21+,24-,25?/m0/s1.
What are the key properties of (3R,4R)-1-[6-[1-[(1S)-1-cyclobutylethyl]indazol-5-yl]-9-(oxan-2-yl)purin-2-yl]-4-(hydroxymethyl)piperidin-3-ol?
(3R,4R)-1-[6-[1-[(1S)-1-cyclobutylethyl]indazol-5-yl]-9-(oxan-2-yl)purin-2-yl]-4-(hydroxymethyl)piperidin-3-ol has a molecular weight of 531.66 g/mol, XLogP of 4.08, 6 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4R)-1-[6-[1-[(1S)-1-cyclobutylethyl]indazol-5-yl]-9-(oxan-2-yl)purin-2-yl]-4-(hydroxymethyl)piperidin-3-ol is sourced from PubChem (CID 71135676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).