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

C30H39N7O3 — CID 71119121

IUPAC(3R,4R)-4-(hydroxymethyl)-1-[6-[1-(3-methylcyclohexyl)benzimidazol-5-yl]-9-(oxan-2-yl)purin-2-yl]piperidin-3-ol
SMILESCC1CCCC(n2cnc3cc(-c4nc(N5CC[C@H](CO)[C@@H](O)C5)nc5c4ncn5C4CCCCO4)ccc32)C1
InChIInChI=1S/C30H39N7O3/c1-19-5-4-6-22(13-19)36-17-31-23-14-20(8-9-24(23)36)27-28-29(37(18-32-28)26-7-2-3-12-40-26)34-30(33-27)35-11-10-21(16-38)25(39)15-35/h8-9,14,17-19,21-22,25-26,38-39H,2-7,10-13,15-16H2,1H3/t19?,21-,22?,25+,26?/m1/s1
InChIKeyZRZMZHFOMNTPKI-QNXGDKDHSA-N
MW545.69 g/mol
LogP4.47
Rot. Bonds5

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

(3R,4R)-4-(hydroxymethyl)-1-[6-[1-(3-methylcyclohexyl)benzimidazol-5-yl]-9-(oxan-2-yl)purin-2-yl]piperidin-3-ol (PubChem CID 71119121) has the molecular formula C30H39N7O3 and a molecular weight of 545.69 g/mol. Its IUPAC name is (3R,4R)-4-(hydroxymethyl)-1-[6-[1-(3-methylcyclohexyl)benzimidazol-5-yl]-9-(oxan-2-yl)purin-2-yl]piperidin-3-ol.

Molecular Properties

Compound Name(3R,4R)-4-(hydroxymethyl)-1-[6-[1-(3-methylcyclohexyl)benzimidazol-5-yl]-9-(oxan-2-yl)purin-2-yl]piperidin-3-ol
PubChem CID71119121
Molecular FormulaC30H39N7O3
Molecular Weight545.69 g/mol
Exact Mass545.31
IUPAC Name(3R,4R)-4-(hydroxymethyl)-1-[6-[1-(3-methylcyclohexyl)benzimidazol-5-yl]-9-(oxan-2-yl)purin-2-yl]piperidin-3-ol
SMILESCC1CCCC(n2cnc3cc(-c4nc(N5CC[C@H](CO)[C@@H](O)C5)nc5c4ncn5C4CCCCO4)ccc32)C1
InChIInChI=1S/C30H39N7O3/c1-19-5-4-6-22(13-19)36-17-31-23-14-20(8-9-24(23)36)27-28-29(37(18-32-28)26-7-2-3-12-40-26)34-30(33-27)35-11-10-21(16-38)25(39)15-35/h8-9,14,17-19,21-22,25-26,38-39H,2-7,10-13,15-16H2,1H3/t19?,21-,22?,25+,26?/m1/s1
InChIKeyZRZMZHFOMNTPKI-QNXGDKDHSA-N
XLogP4.47
TPSA114.35 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500545.69
LogP ≤ 54.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of (3R,4R)-4-(hydroxymethyl)-1-[6-[1-(3-methylcyclohexyl)benzimidazol-5-yl]-9-(oxan-2-yl)purin-2-yl]piperidin-3-ol?
The IUPAC name of (3R,4R)-4-(hydroxymethyl)-1-[6-[1-(3-methylcyclohexyl)benzimidazol-5-yl]-9-(oxan-2-yl)purin-2-yl]piperidin-3-ol (CID 71119121) is (3R,4R)-4-(hydroxymethyl)-1-[6-[1-(3-methylcyclohexyl)benzimidazol-5-yl]-9-(oxan-2-yl)purin-2-yl]piperidin-3-ol.
What is the SMILES notation for (3R,4R)-4-(hydroxymethyl)-1-[6-[1-(3-methylcyclohexyl)benzimidazol-5-yl]-9-(oxan-2-yl)purin-2-yl]piperidin-3-ol?
The canonical SMILES for (3R,4R)-4-(hydroxymethyl)-1-[6-[1-(3-methylcyclohexyl)benzimidazol-5-yl]-9-(oxan-2-yl)purin-2-yl]piperidin-3-ol is CC1CCCC(n2cnc3cc(-c4nc(N5CC[C@H](CO)[C@@H](O)C5)nc5c4ncn5C4CCCCO4)ccc32)C1.
What is the InChIKey of (3R,4R)-4-(hydroxymethyl)-1-[6-[1-(3-methylcyclohexyl)benzimidazol-5-yl]-9-(oxan-2-yl)purin-2-yl]piperidin-3-ol?
The InChIKey is ZRZMZHFOMNTPKI-QNXGDKDHSA-N. The full InChI is InChI=1S/C30H39N7O3/c1-19-5-4-6-22(13-19)36-17-31-23-14-20(8-9-24(23)36)27-28-29(37(18-32-28)26-7-2-3-12-40-26)34-30(33-27)35-11-10-21(16-38)25(39)15-35/h8-9,14,17-19,21-22,25-26,38-39H,2-7,10-13,15-16H2,1H3/t19?,21-,22?,25+,26?/m1/s1.
What are the key properties of (3R,4R)-4-(hydroxymethyl)-1-[6-[1-(3-methylcyclohexyl)benzimidazol-5-yl]-9-(oxan-2-yl)purin-2-yl]piperidin-3-ol?
(3R,4R)-4-(hydroxymethyl)-1-[6-[1-(3-methylcyclohexyl)benzimidazol-5-yl]-9-(oxan-2-yl)purin-2-yl]piperidin-3-ol has a molecular weight of 545.69 g/mol, XLogP of 4.47, 5 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4R)-4-(hydroxymethyl)-1-[6-[1-(3-methylcyclohexyl)benzimidazol-5-yl]-9-(oxan-2-yl)purin-2-yl]piperidin-3-ol is sourced from PubChem (CID 71119121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).