(2R,3R,4S)-N-cyclopropyl-3,4-dihydroxy-5-[6-[2-[1-(2-piperidin-1-ylethyl)indol-3-yl]ethylamino]purin-9-yl]oxolane-2-carboxamide

C30H38N8O4 — CID 54046901

IUPAC(2R,3R,4S)-N-cyclopropyl-3,4-dihydroxy-5-[6-[2-[1-(2-piperidin-1-ylethyl)indol-3-yl]ethylamino]purin-9-yl]oxolane-2-carboxamide
SMILESO=C(NC1CC1)[C@@H]1OC(n2cnc3c(NCCc4cn(CCN5CCCCC5)c5ccccc45)ncnc32)[C@@H](O)[C@H]1O
InChIInChI=1S/C30H38N8O4/c39-24-25(40)30(42-26(24)29(41)35-20-8-9-20)38-18-34-23-27(32-17-33-28(23)38)31-11-10-19-16-37(22-7-3-2-6-21(19)22)15-14-36-12-4-1-5-13-36/h2-3,6-7,16-18,20,24-26,30,39-40H,1,4-5,8-15H2,(H,35,41)(H,31,32,33)/t24-,25+,26-,30?/m1/s1
InChIKeyLQFAEGMDAWKIMD-XFTZBWPISA-N
MW574.69 g/mol
LogP1.82
Rot. Bonds10

About (2R,3R,4S)-N-cyclopropyl-3,4-dihydroxy-5-[6-[2-[1-(2-piperidin-1-ylethyl)indol-3-yl]ethylamino]purin-9-yl]oxolane-2-carboxamide

(2R,3R,4S)-N-cyclopropyl-3,4-dihydroxy-5-[6-[2-[1-(2-piperidin-1-ylethyl)indol-3-yl]ethylamino]purin-9-yl]oxolane-2-carboxamide (PubChem CID 54046901) has the molecular formula C30H38N8O4 and a molecular weight of 574.69 g/mol. Its IUPAC name is (2R,3R,4S)-N-cyclopropyl-3,4-dihydroxy-5-[6-[2-[1-(2-piperidin-1-ylethyl)indol-3-yl]ethylamino]purin-9-yl]oxolane-2-carboxamide.

Molecular Properties

Compound Name(2R,3R,4S)-N-cyclopropyl-3,4-dihydroxy-5-[6-[2-[1-(2-piperidin-1-ylethyl)indol-3-yl]ethylamino]purin-9-yl]oxolane-2-carboxamide
PubChem CID54046901
Molecular FormulaC30H38N8O4
Molecular Weight574.69 g/mol
Exact Mass574.30
IUPAC Name(2R,3R,4S)-N-cyclopropyl-3,4-dihydroxy-5-[6-[2-[1-(2-piperidin-1-ylethyl)indol-3-yl]ethylamino]purin-9-yl]oxolane-2-carboxamide
SMILESO=C(NC1CC1)[C@@H]1OC(n2cnc3c(NCCc4cn(CCN5CCCCC5)c5ccccc45)ncnc32)[C@@H](O)[C@H]1O
InChIInChI=1S/C30H38N8O4/c39-24-25(40)30(42-26(24)29(41)35-20-8-9-20)38-18-34-23-27(32-17-33-28(23)38)31-11-10-19-16-37(22-7-3-2-6-21(19)22)15-14-36-12-4-1-5-13-36/h2-3,6-7,16-18,20,24-26,30,39-40H,1,4-5,8-15H2,(H,35,41)(H,31,32,33)/t24-,25+,26-,30?/m1/s1
InChIKeyLQFAEGMDAWKIMD-XFTZBWPISA-N
XLogP1.82
TPSA142.59 Ų
H-Bond Donors4
H-Bond Acceptors11
Rotatable Bonds10
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500574.69
LogP ≤ 51.82
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1011

Analyze (2R,3R,4S)-N-cyclopropyl-3,4-dihydroxy-5-[6-[2-[1-(2-piperidin-1-ylethyl)indol-3-yl]ethylamino]purin-9-yl]oxolane-2-carboxamide with MolForge

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Related Compounds

N-cyclopropyl-3,4-dihydroxy-5-[6-[2-[1-(2-piperidin-1-ylethyl)indol-3-yl]ethylamino]purin-9-yl]oxolane-2-carboxamide
CID 19365686
(2S,3S,4R)-N-cyclopropyl-5-[6-[2-[1-(cyclopropylmethyl)indol-3-yl]ethylamino]purin-9-yl]-3,4-dihydroxyoxolane-2-carboxamide
CID 46876498
(3aR,4R,6S,6aS)-N-cyclopropyl-2,2-dimethyl-4-[6-[2-[1-(naphthalen-1-ylmethyl)indol-3-yl]ethylamino]purin-9-yl]-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxole-6-carboxamide
CID 10461848
(2S,3R,4S,5S)-5-(6-aminopurin-9-yl)-N-cyclopropyl-3,4-dihydroxyoxolane-2-carboxamide
CID 688430
5-(6-aminopurin-9-yl)-N-cyclopropyl-3,4-dihydroxyoxolane-2-carboxamide
CID 1761
(3aR,4R,6S,6aS)-4-[6-[2-(1-cyclopentyl-2-methylindol-3-yl)ethylamino]purin-9-yl]-N-cyclopropyl-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxole-6-carboxamide
CID 10099855
(2S,3S,4R,5R)-3,4-dihydroxy-N-methyl-5-[6-(4-phenylbutylamino)purin-9-yl]oxolane-2-carboxamide
CID 164622009
5-[2-chloro-6-[(2-methylphenyl)methylamino]purin-9-yl]-N-cyclopropyl-3,4-dihydroxyoxolane-2-carboxamide
CID 56674033
(2R,3R,5R)-2-(hydroxymethyl)-5-[6-[2-(3H-inden-1-yl)ethylamino]purin-9-yl]oxolane-3,4-diol
CID 153099024
(2R,3R,4S,5R)-2-[6-[2-(1-benzylimidazol-4-yl)ethylamino]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
CID 24832767
(2R,3S,4R,5R)-2-(aminomethyl)-5-[6-(2-phenylethylamino)purin-9-yl]oxolane-3,4-diol;hydrochloride
CID 121486836
(2S,3S,4R,5S)-5-[6-(2,2-diphenylethylamino)-2-(2-piperidin-1-ylethylamino)purin-9-yl]-N-ethyl-3,4-dihydroxyoxolane-2-carboxamide
CID 10348834

Frequently Asked Questions

What is the IUPAC name of (2R,3R,4S)-N-cyclopropyl-3,4-dihydroxy-5-[6-[2-[1-(2-piperidin-1-ylethyl)indol-3-yl]ethylamino]purin-9-yl]oxolane-2-carboxamide?
The IUPAC name of (2R,3R,4S)-N-cyclopropyl-3,4-dihydroxy-5-[6-[2-[1-(2-piperidin-1-ylethyl)indol-3-yl]ethylamino]purin-9-yl]oxolane-2-carboxamide (CID 54046901) is (2R,3R,4S)-N-cyclopropyl-3,4-dihydroxy-5-[6-[2-[1-(2-piperidin-1-ylethyl)indol-3-yl]ethylamino]purin-9-yl]oxolane-2-carboxamide.
What is the SMILES notation for (2R,3R,4S)-N-cyclopropyl-3,4-dihydroxy-5-[6-[2-[1-(2-piperidin-1-ylethyl)indol-3-yl]ethylamino]purin-9-yl]oxolane-2-carboxamide?
The canonical SMILES for (2R,3R,4S)-N-cyclopropyl-3,4-dihydroxy-5-[6-[2-[1-(2-piperidin-1-ylethyl)indol-3-yl]ethylamino]purin-9-yl]oxolane-2-carboxamide is O=C(NC1CC1)[C@@H]1OC(n2cnc3c(NCCc4cn(CCN5CCCCC5)c5ccccc45)ncnc32)[C@@H](O)[C@H]1O.
What is the InChIKey of (2R,3R,4S)-N-cyclopropyl-3,4-dihydroxy-5-[6-[2-[1-(2-piperidin-1-ylethyl)indol-3-yl]ethylamino]purin-9-yl]oxolane-2-carboxamide?
The InChIKey is LQFAEGMDAWKIMD-XFTZBWPISA-N. The full InChI is InChI=1S/C30H38N8O4/c39-24-25(40)30(42-26(24)29(41)35-20-8-9-20)38-18-34-23-27(32-17-33-28(23)38)31-11-10-19-16-37(22-7-3-2-6-21(19)22)15-14-36-12-4-1-5-13-36/h2-3,6-7,16-18,20,24-26,30,39-40H,1,4-5,8-15H2,(H,35,41)(H,31,32,33)/t24-,25+,26-,30?/m1/s1.
What are the key properties of (2R,3R,4S)-N-cyclopropyl-3,4-dihydroxy-5-[6-[2-[1-(2-piperidin-1-ylethyl)indol-3-yl]ethylamino]purin-9-yl]oxolane-2-carboxamide?
(2R,3R,4S)-N-cyclopropyl-3,4-dihydroxy-5-[6-[2-[1-(2-piperidin-1-ylethyl)indol-3-yl]ethylamino]purin-9-yl]oxolane-2-carboxamide has a molecular weight of 574.69 g/mol, XLogP of 1.82, 10 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R,4S)-N-cyclopropyl-3,4-dihydroxy-5-[6-[2-[1-(2-piperidin-1-ylethyl)indol-3-yl]ethylamino]purin-9-yl]oxolane-2-carboxamide is sourced from PubChem (CID 54046901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).