(2S,3S,4R,5R)-N-cyclopropyl-5-[6-[2-[1-[(2,5-dimethylphenyl)methyl]indol-3-yl]propylamino]purin-9-yl]-3,4-dihydroxyoxolane-2-carboxamide

C33H37N7O4 — CID 10416085

IUPAC(2S,3S,4R,5R)-N-cyclopropyl-5-[6-[2-[1-[(2,5-dimethylphenyl)methyl]indol-3-yl]propylamino]purin-9-yl]-3,4-dihydroxyoxolane-2-carboxamide
SMILESCc1ccc(C)c(Cn2cc(C(C)CNc3ncnc4c3ncn4[C@@H]3O[C@H](C(=O)NC4CC4)[C@@H](O)[C@H]3O)c3ccccc32)c1
InChIInChI=1S/C33H37N7O4/c1-18-8-9-19(2)21(12-18)14-39-15-24(23-6-4-5-7-25(23)39)20(3)13-34-30-26-31(36-16-35-30)40(17-37-26)33-28(42)27(41)29(44-33)32(43)38-22-10-11-22/h4-9,12,15-17,20,22,27-29,33,41-42H,10-11,13-14H2,1-3H3,(H,38,43)(H,34,35,36)/t20?,27-,28+,29-,33+/m0/s1
InChIKeyPSANBSYHACBGGZ-WJEHVHIQSA-N
MW595.70 g/mol
LogP3.56
Rot. Bonds9

About (2S,3S,4R,5R)-N-cyclopropyl-5-[6-[2-[1-[(2,5-dimethylphenyl)methyl]indol-3-yl]propylamino]purin-9-yl]-3,4-dihydroxyoxolane-2-carboxamide

(2S,3S,4R,5R)-N-cyclopropyl-5-[6-[2-[1-[(2,5-dimethylphenyl)methyl]indol-3-yl]propylamino]purin-9-yl]-3,4-dihydroxyoxolane-2-carboxamide (PubChem CID 10416085) has the molecular formula C33H37N7O4 and a molecular weight of 595.70 g/mol. Its IUPAC name is (2S,3S,4R,5R)-N-cyclopropyl-5-[6-[2-[1-[(2,5-dimethylphenyl)methyl]indol-3-yl]propylamino]purin-9-yl]-3,4-dihydroxyoxolane-2-carboxamide.

Molecular Properties

Compound Name(2S,3S,4R,5R)-N-cyclopropyl-5-[6-[2-[1-[(2,5-dimethylphenyl)methyl]indol-3-yl]propylamino]purin-9-yl]-3,4-dihydroxyoxolane-2-carboxamide
PubChem CID10416085
Molecular FormulaC33H37N7O4
Molecular Weight595.70 g/mol
Exact Mass595.29
IUPAC Name(2S,3S,4R,5R)-N-cyclopropyl-5-[6-[2-[1-[(2,5-dimethylphenyl)methyl]indol-3-yl]propylamino]purin-9-yl]-3,4-dihydroxyoxolane-2-carboxamide
SMILESCc1ccc(C)c(Cn2cc(C(C)CNc3ncnc4c3ncn4[C@@H]3O[C@H](C(=O)NC4CC4)[C@@H](O)[C@H]3O)c3ccccc32)c1
InChIInChI=1S/C33H37N7O4/c1-18-8-9-19(2)21(12-18)14-39-15-24(23-6-4-5-7-25(23)39)20(3)13-34-30-26-31(36-16-35-30)40(17-37-26)33-28(42)27(41)29(44-33)32(43)38-22-10-11-22/h4-9,12,15-17,20,22,27-29,33,41-42H,10-11,13-14H2,1-3H3,(H,38,43)(H,34,35,36)/t20?,27-,28+,29-,33+/m0/s1
InChIKeyPSANBSYHACBGGZ-WJEHVHIQSA-N
XLogP3.56
TPSA139.35 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500595.70
LogP ≤ 53.56
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Analyze (2S,3S,4R,5R)-N-cyclopropyl-5-[6-[2-[1-[(2,5-dimethylphenyl)methyl]indol-3-yl]propylamino]purin-9-yl]-3,4-dihydroxyoxolane-2-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S,3S,4R,5R)-N-cyclopropyl-5-[6-[2-[1-[(2,5-dimethylphenyl)methyl]indol-3-yl]propylamino]purin-9-yl]-3,4-dihydroxyoxolane-2-carboxamide?
The IUPAC name of (2S,3S,4R,5R)-N-cyclopropyl-5-[6-[2-[1-[(2,5-dimethylphenyl)methyl]indol-3-yl]propylamino]purin-9-yl]-3,4-dihydroxyoxolane-2-carboxamide (CID 10416085) is (2S,3S,4R,5R)-N-cyclopropyl-5-[6-[2-[1-[(2,5-dimethylphenyl)methyl]indol-3-yl]propylamino]purin-9-yl]-3,4-dihydroxyoxolane-2-carboxamide.
What is the SMILES notation for (2S,3S,4R,5R)-N-cyclopropyl-5-[6-[2-[1-[(2,5-dimethylphenyl)methyl]indol-3-yl]propylamino]purin-9-yl]-3,4-dihydroxyoxolane-2-carboxamide?
The canonical SMILES for (2S,3S,4R,5R)-N-cyclopropyl-5-[6-[2-[1-[(2,5-dimethylphenyl)methyl]indol-3-yl]propylamino]purin-9-yl]-3,4-dihydroxyoxolane-2-carboxamide is Cc1ccc(C)c(Cn2cc(C(C)CNc3ncnc4c3ncn4[C@@H]3O[C@H](C(=O)NC4CC4)[C@@H](O)[C@H]3O)c3ccccc32)c1.
What is the InChIKey of (2S,3S,4R,5R)-N-cyclopropyl-5-[6-[2-[1-[(2,5-dimethylphenyl)methyl]indol-3-yl]propylamino]purin-9-yl]-3,4-dihydroxyoxolane-2-carboxamide?
The InChIKey is PSANBSYHACBGGZ-WJEHVHIQSA-N. The full InChI is InChI=1S/C33H37N7O4/c1-18-8-9-19(2)21(12-18)14-39-15-24(23-6-4-5-7-25(23)39)20(3)13-34-30-26-31(36-16-35-30)40(17-37-26)33-28(42)27(41)29(44-33)32(43)38-22-10-11-22/h4-9,12,15-17,20,22,27-29,33,41-42H,10-11,13-14H2,1-3H3,(H,38,43)(H,34,35,36)/t20?,27-,28+,29-,33+/m0/s1.
What are the key properties of (2S,3S,4R,5R)-N-cyclopropyl-5-[6-[2-[1-[(2,5-dimethylphenyl)methyl]indol-3-yl]propylamino]purin-9-yl]-3,4-dihydroxyoxolane-2-carboxamide?
(2S,3S,4R,5R)-N-cyclopropyl-5-[6-[2-[1-[(2,5-dimethylphenyl)methyl]indol-3-yl]propylamino]purin-9-yl]-3,4-dihydroxyoxolane-2-carboxamide has a molecular weight of 595.70 g/mol, XLogP of 3.56, 9 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S,4R,5R)-N-cyclopropyl-5-[6-[2-[1-[(2,5-dimethylphenyl)methyl]indol-3-yl]propylamino]purin-9-yl]-3,4-dihydroxyoxolane-2-carboxamide is sourced from PubChem (CID 10416085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).