N-[(3R)-1-[6-(2,2-diphenylethylamino)-9-[(2R,3R,4S,5R)-5-(2-ethyltetrazol-5-yl)-3,4-dihydroxyoxolan-2-yl]purin-2-yl]pyrrolidin-3-yl]-6-morpholin-4-ylpyridine-3-carboxamide

C40H45N13O5 — CID 25030608

IUPACN-[(3R)-1-[6-(2,2-diphenylethylamino)-9-[(2R,3R,4S,5R)-5-(2-ethyltetrazol-5-yl)-3,4-dihydroxyoxolan-2-yl]purin-2-yl]pyrrolidin-3-yl]-6-morpholin-4-ylpyridine-3-carboxamide
SMILESCCn1nnc([C@H]2O[C@@H](n3cnc4c(NCC(c5ccccc5)c5ccccc5)nc(N5CC[C@@H](NC(=O)c6ccc(N7CCOCC7)nc6)C5)nc43)[C@H](O)[C@@H]2O)n1
InChIInChI=1S/C40H45N13O5/c1-2-53-48-36(47-49-53)34-32(54)33(55)39(58-34)52-24-43-31-35(42-22-29(25-9-5-3-6-10-25)26-11-7-4-8-12-26)45-40(46-37(31)52)51-16-15-28(23-51)44-38(56)27-13-14-30(41-21-27)50-17-19-57-20-18-50/h3-14,21,24,28-29,32-34,39,54-55H,2,15-20,22-23H2,1H3,(H,44,56)(H,42,45,46)/t28-,32+,33-,34+,39-/m1/s1
InChIKeyGSYGVCPBAYXJCT-PWNIJFEZSA-N
MW787.89 g/mol
LogP2.31
Rot. Bonds12

About N-[(3R)-1-[6-(2,2-diphenylethylamino)-9-[(2R,3R,4S,5R)-5-(2-ethyltetrazol-5-yl)-3,4-dihydroxyoxolan-2-yl]purin-2-yl]pyrrolidin-3-yl]-6-morpholin-4-ylpyridine-3-carboxamide

N-[(3R)-1-[6-(2,2-diphenylethylamino)-9-[(2R,3R,4S,5R)-5-(2-ethyltetrazol-5-yl)-3,4-dihydroxyoxolan-2-yl]purin-2-yl]pyrrolidin-3-yl]-6-morpholin-4-ylpyridine-3-carboxamide (PubChem CID 25030608) has the molecular formula C40H45N13O5 and a molecular weight of 787.89 g/mol. Its IUPAC name is N-[(3R)-1-[6-(2,2-diphenylethylamino)-9-[(2R,3R,4S,5R)-5-(2-ethyltetrazol-5-yl)-3,4-dihydroxyoxolan-2-yl]purin-2-yl]pyrrolidin-3-yl]-6-morpholin-4-ylpyridine-3-carboxamide.

Molecular Properties

Compound NameN-[(3R)-1-[6-(2,2-diphenylethylamino)-9-[(2R,3R,4S,5R)-5-(2-ethyltetrazol-5-yl)-3,4-dihydroxyoxolan-2-yl]purin-2-yl]pyrrolidin-3-yl]-6-morpholin-4-ylpyridine-3-carboxamide
PubChem CID25030608
Molecular FormulaC40H45N13O5
Molecular Weight787.89 g/mol
Exact Mass787.37
IUPAC NameN-[(3R)-1-[6-(2,2-diphenylethylamino)-9-[(2R,3R,4S,5R)-5-(2-ethyltetrazol-5-yl)-3,4-dihydroxyoxolan-2-yl]purin-2-yl]pyrrolidin-3-yl]-6-morpholin-4-ylpyridine-3-carboxamide
SMILESCCn1nnc([C@H]2O[C@@H](n3cnc4c(NCC(c5ccccc5)c5ccccc5)nc(N5CC[C@@H](NC(=O)c6ccc(N7CCOCC7)nc6)C5)nc43)[C@H](O)[C@@H]2O)n1
InChIInChI=1S/C40H45N13O5/c1-2-53-48-36(47-49-53)34-32(54)33(55)39(58-34)52-24-43-31-35(42-22-29(25-9-5-3-6-10-25)26-11-7-4-8-12-26)45-40(46-37(31)52)51-16-15-28(23-51)44-38(56)27-13-14-30(41-21-27)50-17-19-57-20-18-50/h3-14,21,24,28-29,32-34,39,54-55H,2,15-20,22-23H2,1H3,(H,44,56)(H,42,45,46)/t28-,32+,33-,34+,39-/m1/s1
InChIKeyGSYGVCPBAYXJCT-PWNIJFEZSA-N
XLogP2.31
TPSA206.62 Ų
H-Bond Donors4
H-Bond Acceptors17
Rotatable Bonds12
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500787.89
LogP ≤ 52.31
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1017

Analyze N-[(3R)-1-[6-(2,2-diphenylethylamino)-9-[(2R,3R,4S,5R)-5-(2-ethyltetrazol-5-yl)-3,4-dihydroxyoxolan-2-yl]purin-2-yl]pyrrolidin-3-yl]-6-morpholin-4-ylpyridine-3-carboxamide with MolForge

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Related Compounds

1-Deoxy-1-(6-((2,2-diphenylethyl)amino)-2-(((2-((((1-(2-pyridinyl)-4-piperidinyl)amino)carbonyl)amino)ethyl)amino)carbonyl)-9H-purin-9-yl)-N-ethyl-beta-D-ribofuranuronamide
CID 9833519
1-(6-(p-toluidino)-9-((2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)-tetrahydrofuran-2-yl)-9H-purin-2-yl)-N-ethyl-1H-pyrazole-4-carboxamide
CID 44430239
1-(9-((2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)-tetrahydrofuran-2-yl)-6-(quinolin-2-ylamino)-9H-purin-2-yl)-N-ethyl-1H-pyrazole-4-carboxamide
CID 44430241
5-[1-[(3S,4S)-4-fluorooxolan-3-yl]pyrrolo[2,3-b]pyridin-3-yl]-N-[(3S,4S)-4-hydroxyoxolan-3-yl]-7-(methylamino)pyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 146560803
5-[1-[(3S,4R)-3-fluorooxan-4-yl]pyrrolo[2,3-b]pyridin-3-yl]-N-[(3S,4S)-4-hydroxyoxolan-3-yl]-7-(methylamino)pyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 146560849
5-[1-[(3R,4R)-4-fluorooxolan-3-yl]pyrrolo[2,3-b]pyridin-3-yl]-N-[(3R,4R)-4-hydroxyoxolan-3-yl]-7-(methylamino)pyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 146569541
5-[1-[(3S,4S)-3-fluorooxan-4-yl]pyrrolo[2,3-b]pyridin-3-yl]-N-[(4S)-4-hydroxyoxolan-3-yl]-7-(methylamino)pyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 146569545
5-[1-[(3S,4R)-3-fluorooxan-4-yl]pyrrolo[2,3-b]pyridin-3-yl]-N-[(3R,4R)-4-hydroxyoxolan-3-yl]-7-(methylamino)pyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 146569573
5-[1-[(3S,4S)-3-fluorooxan-4-yl]pyrrolo[2,3-b]pyridin-3-yl]-N-[(3R,4R)-4-hydroxyoxolan-3-yl]-7-(methylamino)pyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 146570034
5-[1-[(3R,4S)-3-fluorooxan-4-yl]pyrrolo[2,3-b]pyridin-3-yl]-N-[(3R,4R)-4-hydroxyoxolan-3-yl]-7-(methylamino)pyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 146570103
5-[1-[(3R,4R)-3-fluorooxan-4-yl]pyrrolo[2,3-b]pyridin-3-yl]-N-[(3R,4R)-4-hydroxyoxolan-3-yl]-7-(methylamino)pyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 146570338
5-[1-[(3R,4S)-3-fluorooxan-4-yl]pyrrolo[2,3-b]pyridin-3-yl]-N-[(4S)-4-hydroxyoxolan-3-yl]-7-(methylamino)pyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 153486144

Frequently Asked Questions

What is the IUPAC name of N-[(3R)-1-[6-(2,2-diphenylethylamino)-9-[(2R,3R,4S,5R)-5-(2-ethyltetrazol-5-yl)-3,4-dihydroxyoxolan-2-yl]purin-2-yl]pyrrolidin-3-yl]-6-morpholin-4-ylpyridine-3-carboxamide?
The IUPAC name of N-[(3R)-1-[6-(2,2-diphenylethylamino)-9-[(2R,3R,4S,5R)-5-(2-ethyltetrazol-5-yl)-3,4-dihydroxyoxolan-2-yl]purin-2-yl]pyrrolidin-3-yl]-6-morpholin-4-ylpyridine-3-carboxamide (CID 25030608) is N-[(3R)-1-[6-(2,2-diphenylethylamino)-9-[(2R,3R,4S,5R)-5-(2-ethyltetrazol-5-yl)-3,4-dihydroxyoxolan-2-yl]purin-2-yl]pyrrolidin-3-yl]-6-morpholin-4-ylpyridine-3-carboxamide.
What is the SMILES notation for N-[(3R)-1-[6-(2,2-diphenylethylamino)-9-[(2R,3R,4S,5R)-5-(2-ethyltetrazol-5-yl)-3,4-dihydroxyoxolan-2-yl]purin-2-yl]pyrrolidin-3-yl]-6-morpholin-4-ylpyridine-3-carboxamide?
The canonical SMILES for N-[(3R)-1-[6-(2,2-diphenylethylamino)-9-[(2R,3R,4S,5R)-5-(2-ethyltetrazol-5-yl)-3,4-dihydroxyoxolan-2-yl]purin-2-yl]pyrrolidin-3-yl]-6-morpholin-4-ylpyridine-3-carboxamide is CCn1nnc([C@H]2O[C@@H](n3cnc4c(NCC(c5ccccc5)c5ccccc5)nc(N5CC[C@@H](NC(=O)c6ccc(N7CCOCC7)nc6)C5)nc43)[C@H](O)[C@@H]2O)n1.
What is the InChIKey of N-[(3R)-1-[6-(2,2-diphenylethylamino)-9-[(2R,3R,4S,5R)-5-(2-ethyltetrazol-5-yl)-3,4-dihydroxyoxolan-2-yl]purin-2-yl]pyrrolidin-3-yl]-6-morpholin-4-ylpyridine-3-carboxamide?
The InChIKey is GSYGVCPBAYXJCT-PWNIJFEZSA-N. The full InChI is InChI=1S/C40H45N13O5/c1-2-53-48-36(47-49-53)34-32(54)33(55)39(58-34)52-24-43-31-35(42-22-29(25-9-5-3-6-10-25)26-11-7-4-8-12-26)45-40(46-37(31)52)51-16-15-28(23-51)44-38(56)27-13-14-30(41-21-27)50-17-19-57-20-18-50/h3-14,21,24,28-29,32-34,39,54-55H,2,15-20,22-23H2,1H3,(H,44,56)(H,42,45,46)/t28-,32+,33-,34+,39-/m1/s1.
What are the key properties of N-[(3R)-1-[6-(2,2-diphenylethylamino)-9-[(2R,3R,4S,5R)-5-(2-ethyltetrazol-5-yl)-3,4-dihydroxyoxolan-2-yl]purin-2-yl]pyrrolidin-3-yl]-6-morpholin-4-ylpyridine-3-carboxamide?
N-[(3R)-1-[6-(2,2-diphenylethylamino)-9-[(2R,3R,4S,5R)-5-(2-ethyltetrazol-5-yl)-3,4-dihydroxyoxolan-2-yl]purin-2-yl]pyrrolidin-3-yl]-6-morpholin-4-ylpyridine-3-carboxamide has a molecular weight of 787.89 g/mol, XLogP of 2.31, 12 rotatable bonds, 4 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3R)-1-[6-(2,2-diphenylethylamino)-9-[(2R,3R,4S,5R)-5-(2-ethyltetrazol-5-yl)-3,4-dihydroxyoxolan-2-yl]purin-2-yl]pyrrolidin-3-yl]-6-morpholin-4-ylpyridine-3-carboxamide is sourced from PubChem (CID 25030608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).