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

C32H36N8O4 — CID 46876476

IUPAC(2S,3S,4R)-N-cyclopropyl-5-[6-[2-[1-[[2-(dimethylamino)phenyl]methyl]indol-3-yl]ethylamino]purin-9-yl]-3,4-dihydroxyoxolane-2-carboxamide
SMILESCN(C)c1ccccc1Cn1cc(CCNc2ncnc3c2ncn3C2O[C@H](C(=O)NC3CC3)[C@@H](O)[C@H]2O)c2ccccc21
InChIInChI=1S/C32H36N8O4/c1-38(2)23-9-5-3-7-20(23)16-39-15-19(22-8-4-6-10-24(22)39)13-14-33-29-25-30(35-17-34-29)40(18-36-25)32-27(42)26(41)28(44-32)31(43)37-21-11-12-21/h3-10,15,17-18,21,26-28,32,41-42H,11-14,16H2,1-2H3,(H,37,43)(H,33,34,35)/t26-,27+,28-,32?/m0/s1
InChIKeyLEXYJWUETFVIGC-MQFZPSJKSA-N
MW596.69 g/mol
LogP2.45
Rot. Bonds10

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

(2S,3S,4R)-N-cyclopropyl-5-[6-[2-[1-[[2-(dimethylamino)phenyl]methyl]indol-3-yl]ethylamino]purin-9-yl]-3,4-dihydroxyoxolane-2-carboxamide (PubChem CID 46876476) has the molecular formula C32H36N8O4 and a molecular weight of 596.69 g/mol. Its IUPAC name is (2S,3S,4R)-N-cyclopropyl-5-[6-[2-[1-[[2-(dimethylamino)phenyl]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-[[2-(dimethylamino)phenyl]methyl]indol-3-yl]ethylamino]purin-9-yl]-3,4-dihydroxyoxolane-2-carboxamide
PubChem CID46876476
Molecular FormulaC32H36N8O4
Molecular Weight596.69 g/mol
Exact Mass596.29
IUPAC Name(2S,3S,4R)-N-cyclopropyl-5-[6-[2-[1-[[2-(dimethylamino)phenyl]methyl]indol-3-yl]ethylamino]purin-9-yl]-3,4-dihydroxyoxolane-2-carboxamide
SMILESCN(C)c1ccccc1Cn1cc(CCNc2ncnc3c2ncn3C2O[C@H](C(=O)NC3CC3)[C@@H](O)[C@H]2O)c2ccccc21
InChIInChI=1S/C32H36N8O4/c1-38(2)23-9-5-3-7-20(23)16-39-15-19(22-8-4-6-10-24(22)39)13-14-33-29-25-30(35-17-34-29)40(18-36-25)32-27(42)26(41)28(44-32)31(43)37-21-11-12-21/h3-10,15,17-18,21,26-28,32,41-42H,11-14,16H2,1-2H3,(H,37,43)(H,33,34,35)/t26-,27+,28-,32?/m0/s1
InChIKeyLEXYJWUETFVIGC-MQFZPSJKSA-N
XLogP2.45
TPSA142.59 Ų
H-Bond Donors4
H-Bond Acceptors11
Rotatable Bonds10
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500596.69
LogP ≤ 52.45
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1011

Analyze (2S,3S,4R)-N-cyclopropyl-5-[6-[2-[1-[[2-(dimethylamino)phenyl]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-[[2-(dimethylamino)phenyl]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-[[2-(dimethylamino)phenyl]methyl]indol-3-yl]ethylamino]purin-9-yl]-3,4-dihydroxyoxolane-2-carboxamide (CID 46876476) is (2S,3S,4R)-N-cyclopropyl-5-[6-[2-[1-[[2-(dimethylamino)phenyl]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-[[2-(dimethylamino)phenyl]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-[[2-(dimethylamino)phenyl]methyl]indol-3-yl]ethylamino]purin-9-yl]-3,4-dihydroxyoxolane-2-carboxamide is CN(C)c1ccccc1Cn1cc(CCNc2ncnc3c2ncn3C2O[C@H](C(=O)NC3CC3)[C@@H](O)[C@H]2O)c2ccccc21.
What is the InChIKey of (2S,3S,4R)-N-cyclopropyl-5-[6-[2-[1-[[2-(dimethylamino)phenyl]methyl]indol-3-yl]ethylamino]purin-9-yl]-3,4-dihydroxyoxolane-2-carboxamide?
The InChIKey is LEXYJWUETFVIGC-MQFZPSJKSA-N. The full InChI is InChI=1S/C32H36N8O4/c1-38(2)23-9-5-3-7-20(23)16-39-15-19(22-8-4-6-10-24(22)39)13-14-33-29-25-30(35-17-34-29)40(18-36-25)32-27(42)26(41)28(44-32)31(43)37-21-11-12-21/h3-10,15,17-18,21,26-28,32,41-42H,11-14,16H2,1-2H3,(H,37,43)(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-[[2-(dimethylamino)phenyl]methyl]indol-3-yl]ethylamino]purin-9-yl]-3,4-dihydroxyoxolane-2-carboxamide?
(2S,3S,4R)-N-cyclopropyl-5-[6-[2-[1-[[2-(dimethylamino)phenyl]methyl]indol-3-yl]ethylamino]purin-9-yl]-3,4-dihydroxyoxolane-2-carboxamide has a molecular weight of 596.69 g/mol, XLogP of 2.45, 10 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S,4R)-N-cyclopropyl-5-[6-[2-[1-[[2-(dimethylamino)phenyl]methyl]indol-3-yl]ethylamino]purin-9-yl]-3,4-dihydroxyoxolane-2-carboxamide is sourced from PubChem (CID 46876476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).