(2S,4R,5R)-5-[6-(benzylamino)-2-(5-chloro-3-pyridinyl)purin-9-yl]-4-hydroxy-N-(2,2,2-trifluoroethyl)oxolane-2-carboxamide

C24H21ClF3N7O3 — CID 167153030

IUPAC(2S,4R,5R)-5-[6-(benzylamino)-2-(5-chloro-3-pyridinyl)purin-9-yl]-4-hydroxy-N-(2,2,2-trifluoroethyl)oxolane-2-carboxamide
SMILESO=C(NCC(F)(F)F)[C@@H]1C[C@@H](O)[C@H](n2cnc3c(NCc4ccccc4)nc(-c4cncc(Cl)c4)nc32)O1
InChIInChI=1S/C24H21ClF3N7O3/c25-15-6-14(9-29-10-15)19-33-20(30-8-13-4-2-1-3-5-13)18-21(34-19)35(12-32-18)23-16(36)7-17(38-23)22(37)31-11-24(26,27)28/h1-6,9-10,12,16-17,23,36H,7-8,11H2,(H,31,37)(H,30,33,34)/t16-,17+,23-/m1/s1
InChIKeyQFFLPERAQUZZKV-SAHWJRBASA-N
MW547.93 g/mol
LogP3.48
Rot. Bonds7

About (2S,4R,5R)-5-[6-(benzylamino)-2-(5-chloro-3-pyridinyl)purin-9-yl]-4-hydroxy-N-(2,2,2-trifluoroethyl)oxolane-2-carboxamide

(2S,4R,5R)-5-[6-(benzylamino)-2-(5-chloro-3-pyridinyl)purin-9-yl]-4-hydroxy-N-(2,2,2-trifluoroethyl)oxolane-2-carboxamide (PubChem CID 167153030) has the molecular formula C24H21ClF3N7O3 and a molecular weight of 547.93 g/mol. Its IUPAC name is (2S,4R,5R)-5-[6-(benzylamino)-2-(5-chloro-3-pyridinyl)purin-9-yl]-4-hydroxy-N-(2,2,2-trifluoroethyl)oxolane-2-carboxamide.

Molecular Properties

Compound Name(2S,4R,5R)-5-[6-(benzylamino)-2-(5-chloro-3-pyridinyl)purin-9-yl]-4-hydroxy-N-(2,2,2-trifluoroethyl)oxolane-2-carboxamide
PubChem CID167153030
Molecular FormulaC24H21ClF3N7O3
Molecular Weight547.93 g/mol
Exact Mass547.13
IUPAC Name(2S,4R,5R)-5-[6-(benzylamino)-2-(5-chloro-3-pyridinyl)purin-9-yl]-4-hydroxy-N-(2,2,2-trifluoroethyl)oxolane-2-carboxamide
SMILESO=C(NCC(F)(F)F)[C@@H]1C[C@@H](O)[C@H](n2cnc3c(NCc4ccccc4)nc(-c4cncc(Cl)c4)nc32)O1
InChIInChI=1S/C24H21ClF3N7O3/c25-15-6-14(9-29-10-15)19-33-20(30-8-13-4-2-1-3-5-13)18-21(34-19)35(12-32-18)23-16(36)7-17(38-23)22(37)31-11-24(26,27)28/h1-6,9-10,12,16-17,23,36H,7-8,11H2,(H,31,37)(H,30,33,34)/t16-,17+,23-/m1/s1
InChIKeyQFFLPERAQUZZKV-SAHWJRBASA-N
XLogP3.48
TPSA127.08 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500547.93
LogP ≤ 53.48
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Analyze (2S,4R,5R)-5-[6-(benzylamino)-2-(5-chloro-3-pyridinyl)purin-9-yl]-4-hydroxy-N-(2,2,2-trifluoroethyl)oxolane-2-carboxamide with MolForge

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Related Compounds

(2S,4R,5R)-5-[2-(5-chloro-3-pyridinyl)-6-[(2-fluoro-5-methylphenyl)methylamino]purin-9-yl]-N-ethyl-4-hydroxyoxolane-2-carboxamide
CID 167153007
(2S,3S,4R,5R)-5-[2-(5-chloro-3-pyridinyl)-6-(pyridin-2-ylmethylamino)purin-9-yl]-3,4-dihydroxy-N-(2,2,2-trifluoroethyl)oxolane-2-carboxamide
CID 170317194
5-[6-(benzylamino)-2-(5-chloro-3-pyridinyl)purin-9-yl]-3,4-dihydroxy-N-methyloxolane-2-carboxamide
CID 175465171
(2S,3R,4S,5S)-5-[6-(benzylamino)-2-(5-chloro-3-pyridinyl)purin-9-yl]-3,4-dihydroxy-N-methylpyrrolidine-2-carboxamide
CID 170317272
(2S,3S,4R,5R)-5-[6-[(3-bromophenyl)methylamino]-2-(5-chloro-3-pyridinyl)purin-9-yl]-N-ethyl-3,4-dihydroxyoxolane-2-carboxamide
CID 164562571
(2S,3S,4R,5R)-5-[2-(5-chloro-3-pyridinyl)-6-[(3-methylphenyl)methylamino]purin-9-yl]-3,4-dihydroxy-N-(trideuteriomethyl)oxolane-2-carboxamide
CID 170546780
(2S,4R,5R)-4-hydroxy-N-methoxy-5-[6-(methylamino)-2-(5-phenoxy-3-pyridinyl)purin-9-yl]oxolane-2-carboxamide
CID 167153288
(2S,3S,4R,5R)-5-[2-(5-chloro-3-pyridinyl)-6-[[6-(trifluoromethyl)-2-pyridinyl]methylamino]purin-9-yl]-3,4-dihydroxy-N-methyloxolane-2-carboxamide
CID 164562506
(2S,4R,5R)-4-hydroxy-5-[2-(5-methyl-3-pyridinyl)-6-[(4-methyl-2-pyridinyl)methylamino]purin-9-yl]-N-propan-2-yloxolane-2-carboxamide
CID 167153172
(2S,4R,5R)-N-ethenyl-5-[2-(5-fluoro-3-pyridinyl)-6-[(4-methyl-2-pyridinyl)methylamino]purin-9-yl]-4-hydroxyoxolane-2-carboxamide
CID 167153016
(2S,3S,4R,5R)-5-[6-[(3-chlorophenyl)methylamino]-2-(5-methyl-3-pyridinyl)purin-9-yl]-3,4-dihydroxy-N-methyloxolane-2-carboxamide
CID 167153014
(2S,3S,4R,5R)-5-[2-(5-chloro-3-pyridinyl)-6-(1H-pyrazol-4-ylmethylamino)purin-9-yl]-3,4-dihydroxy-N-(trideuteriomethyl)oxolane-2-carboxamide
CID 171422269

Frequently Asked Questions

What is the IUPAC name of (2S,4R,5R)-5-[6-(benzylamino)-2-(5-chloro-3-pyridinyl)purin-9-yl]-4-hydroxy-N-(2,2,2-trifluoroethyl)oxolane-2-carboxamide?
The IUPAC name of (2S,4R,5R)-5-[6-(benzylamino)-2-(5-chloro-3-pyridinyl)purin-9-yl]-4-hydroxy-N-(2,2,2-trifluoroethyl)oxolane-2-carboxamide (CID 167153030) is (2S,4R,5R)-5-[6-(benzylamino)-2-(5-chloro-3-pyridinyl)purin-9-yl]-4-hydroxy-N-(2,2,2-trifluoroethyl)oxolane-2-carboxamide.
What is the SMILES notation for (2S,4R,5R)-5-[6-(benzylamino)-2-(5-chloro-3-pyridinyl)purin-9-yl]-4-hydroxy-N-(2,2,2-trifluoroethyl)oxolane-2-carboxamide?
The canonical SMILES for (2S,4R,5R)-5-[6-(benzylamino)-2-(5-chloro-3-pyridinyl)purin-9-yl]-4-hydroxy-N-(2,2,2-trifluoroethyl)oxolane-2-carboxamide is O=C(NCC(F)(F)F)[C@@H]1C[C@@H](O)[C@H](n2cnc3c(NCc4ccccc4)nc(-c4cncc(Cl)c4)nc32)O1.
What is the InChIKey of (2S,4R,5R)-5-[6-(benzylamino)-2-(5-chloro-3-pyridinyl)purin-9-yl]-4-hydroxy-N-(2,2,2-trifluoroethyl)oxolane-2-carboxamide?
The InChIKey is QFFLPERAQUZZKV-SAHWJRBASA-N. The full InChI is InChI=1S/C24H21ClF3N7O3/c25-15-6-14(9-29-10-15)19-33-20(30-8-13-4-2-1-3-5-13)18-21(34-19)35(12-32-18)23-16(36)7-17(38-23)22(37)31-11-24(26,27)28/h1-6,9-10,12,16-17,23,36H,7-8,11H2,(H,31,37)(H,30,33,34)/t16-,17+,23-/m1/s1.
What are the key properties of (2S,4R,5R)-5-[6-(benzylamino)-2-(5-chloro-3-pyridinyl)purin-9-yl]-4-hydroxy-N-(2,2,2-trifluoroethyl)oxolane-2-carboxamide?
(2S,4R,5R)-5-[6-(benzylamino)-2-(5-chloro-3-pyridinyl)purin-9-yl]-4-hydroxy-N-(2,2,2-trifluoroethyl)oxolane-2-carboxamide has a molecular weight of 547.93 g/mol, XLogP of 3.48, 7 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4R,5R)-5-[6-(benzylamino)-2-(5-chloro-3-pyridinyl)purin-9-yl]-4-hydroxy-N-(2,2,2-trifluoroethyl)oxolane-2-carboxamide is sourced from PubChem (CID 167153030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).