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

C32H35N7O4 — CID 46876434

IUPAC(2S,3S,4R)-N-cyclopropyl-5-[6-[2-[1-[(3,4-dimethylphenyl)methyl]indol-3-yl]ethylamino]purin-9-yl]-3,4-dihydroxyoxolane-2-carboxamide
SMILESCc1ccc(Cn2cc(CCNc3ncnc4c3ncn4C3O[C@H](C(=O)NC4CC4)[C@@H](O)[C@H]3O)c3ccccc32)cc1C
InChIInChI=1S/C32H35N7O4/c1-18-7-8-20(13-19(18)2)14-38-15-21(23-5-3-4-6-24(23)38)11-12-33-29-25-30(35-16-34-29)39(17-36-25)32-27(41)26(40)28(43-32)31(42)37-22-9-10-22/h3-8,13,15-17,22,26-28,32,40-41H,9-12,14H2,1-2H3,(H,37,42)(H,33,34,35)/t26-,27+,28-,32?/m0/s1
InChIKeyPAMVRGDIJNOLHC-MQFZPSJKSA-N
MW581.68 g/mol
LogP3.00
Rot. Bonds9

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

(2S,3S,4R)-N-cyclopropyl-5-[6-[2-[1-[(3,4-dimethylphenyl)methyl]indol-3-yl]ethylamino]purin-9-yl]-3,4-dihydroxyoxolane-2-carboxamide (PubChem CID 46876434) has the molecular formula C32H35N7O4 and a molecular weight of 581.68 g/mol. Its IUPAC name is (2S,3S,4R)-N-cyclopropyl-5-[6-[2-[1-[(3,4-dimethylphenyl)methyl]indol-3-yl]ethylamino]purin-9-yl]-3,4-dihydroxyoxolane-2-carboxamide.

Molecular Properties

Compound Name(2S,3S,4R)-N-cyclopropyl-5-[6-[2-[1-[(3,4-dimethylphenyl)methyl]indol-3-yl]ethylamino]purin-9-yl]-3,4-dihydroxyoxolane-2-carboxamide
PubChem CID46876434
Molecular FormulaC32H35N7O4
Molecular Weight581.68 g/mol
Exact Mass581.28
IUPAC Name(2S,3S,4R)-N-cyclopropyl-5-[6-[2-[1-[(3,4-dimethylphenyl)methyl]indol-3-yl]ethylamino]purin-9-yl]-3,4-dihydroxyoxolane-2-carboxamide
SMILESCc1ccc(Cn2cc(CCNc3ncnc4c3ncn4C3O[C@H](C(=O)NC4CC4)[C@@H](O)[C@H]3O)c3ccccc32)cc1C
InChIInChI=1S/C32H35N7O4/c1-18-7-8-20(13-19(18)2)14-38-15-21(23-5-3-4-6-24(23)38)11-12-33-29-25-30(35-16-34-29)39(17-36-25)32-27(41)26(40)28(43-32)31(42)37-22-9-10-22/h3-8,13,15-17,22,26-28,32,40-41H,9-12,14H2,1-2H3,(H,37,42)(H,33,34,35)/t26-,27+,28-,32?/m0/s1
InChIKeyPAMVRGDIJNOLHC-MQFZPSJKSA-N
XLogP3.00
TPSA139.35 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500581.68
LogP ≤ 53.00
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Analyze (2S,3S,4R)-N-cyclopropyl-5-[6-[2-[1-[(3,4-dimethylphenyl)methyl]indol-3-yl]ethylamino]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)-N-cyclopropyl-5-[6-[2-[1-[(3,4-dimethylphenyl)methyl]indol-3-yl]ethylamino]purin-9-yl]-3,4-dihydroxyoxolane-2-carboxamide?
The IUPAC name of (2S,3S,4R)-N-cyclopropyl-5-[6-[2-[1-[(3,4-dimethylphenyl)methyl]indol-3-yl]ethylamino]purin-9-yl]-3,4-dihydroxyoxolane-2-carboxamide (CID 46876434) is (2S,3S,4R)-N-cyclopropyl-5-[6-[2-[1-[(3,4-dimethylphenyl)methyl]indol-3-yl]ethylamino]purin-9-yl]-3,4-dihydroxyoxolane-2-carboxamide.
What is the SMILES notation for (2S,3S,4R)-N-cyclopropyl-5-[6-[2-[1-[(3,4-dimethylphenyl)methyl]indol-3-yl]ethylamino]purin-9-yl]-3,4-dihydroxyoxolane-2-carboxamide?
The canonical SMILES for (2S,3S,4R)-N-cyclopropyl-5-[6-[2-[1-[(3,4-dimethylphenyl)methyl]indol-3-yl]ethylamino]purin-9-yl]-3,4-dihydroxyoxolane-2-carboxamide is Cc1ccc(Cn2cc(CCNc3ncnc4c3ncn4C3O[C@H](C(=O)NC4CC4)[C@@H](O)[C@H]3O)c3ccccc32)cc1C.
What is the InChIKey of (2S,3S,4R)-N-cyclopropyl-5-[6-[2-[1-[(3,4-dimethylphenyl)methyl]indol-3-yl]ethylamino]purin-9-yl]-3,4-dihydroxyoxolane-2-carboxamide?
The InChIKey is PAMVRGDIJNOLHC-MQFZPSJKSA-N. The full InChI is InChI=1S/C32H35N7O4/c1-18-7-8-20(13-19(18)2)14-38-15-21(23-5-3-4-6-24(23)38)11-12-33-29-25-30(35-16-34-29)39(17-36-25)32-27(41)26(40)28(43-32)31(42)37-22-9-10-22/h3-8,13,15-17,22,26-28,32,40-41H,9-12,14H2,1-2H3,(H,37,42)(H,33,34,35)/t26-,27+,28-,32?/m0/s1.
What are the key properties of (2S,3S,4R)-N-cyclopropyl-5-[6-[2-[1-[(3,4-dimethylphenyl)methyl]indol-3-yl]ethylamino]purin-9-yl]-3,4-dihydroxyoxolane-2-carboxamide?
(2S,3S,4R)-N-cyclopropyl-5-[6-[2-[1-[(3,4-dimethylphenyl)methyl]indol-3-yl]ethylamino]purin-9-yl]-3,4-dihydroxyoxolane-2-carboxamide has a molecular weight of 581.68 g/mol, XLogP of 3.00, 9 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S,4R)-N-cyclopropyl-5-[6-[2-[1-[(3,4-dimethylphenyl)methyl]indol-3-yl]ethylamino]purin-9-yl]-3,4-dihydroxyoxolane-2-carboxamide is sourced from PubChem (CID 46876434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).