(2S,3S,4R,5R)-5-[6-(benzylamino)-2-(1-methylpyrazolo[3,4-b]pyridin-5-yl)purin-9-yl]-3,4-dihydroxy-N-(trideuteriomethyl)oxolane-2-carboxamide

C25H25N9O4 — CID 171422305

IUPAC(2S,3S,4R,5R)-5-[6-(benzylamino)-2-(1-methylpyrazolo[3,4-b]pyridin-5-yl)purin-9-yl]-3,4-dihydroxy-N-(trideuteriomethyl)oxolane-2-carboxamide
SMILES[2H]C([2H])([2H])NC(=O)[C@H]1O[C@@H](n2cnc3c(NCc4ccccc4)nc(-c4cnc5c(cnn5C)c4)nc32)[C@H](O)[C@@H]1O
InChIInChI=1S/C25H25N9O4/c1-26-24(37)19-17(35)18(36)25(38-19)34-12-29-16-21(27-9-13-6-4-3-5-7-13)31-20(32-23(16)34)14-8-15-11-30-33(2)22(15)28-10-14/h3-8,10-12,17-19,25,35-36H,9H2,1-2H3,(H,26,37)(H,27,31,32)/t17-,18+,19-,25+/m0/s1/i1D3
InChIKeyHQECYTWWCRRVGN-VDSVGXHASA-N
MW518.55 g/mol
LogP0.75
Rot. Bonds7

About (2S,3S,4R,5R)-5-[6-(benzylamino)-2-(1-methylpyrazolo[3,4-b]pyridin-5-yl)purin-9-yl]-3,4-dihydroxy-N-(trideuteriomethyl)oxolane-2-carboxamide

(2S,3S,4R,5R)-5-[6-(benzylamino)-2-(1-methylpyrazolo[3,4-b]pyridin-5-yl)purin-9-yl]-3,4-dihydroxy-N-(trideuteriomethyl)oxolane-2-carboxamide (PubChem CID 171422305) has the molecular formula C25H25N9O4 and a molecular weight of 518.55 g/mol. Its IUPAC name is (2S,3S,4R,5R)-5-[6-(benzylamino)-2-(1-methylpyrazolo[3,4-b]pyridin-5-yl)purin-9-yl]-3,4-dihydroxy-N-(trideuteriomethyl)oxolane-2-carboxamide.

Molecular Properties

Compound Name(2S,3S,4R,5R)-5-[6-(benzylamino)-2-(1-methylpyrazolo[3,4-b]pyridin-5-yl)purin-9-yl]-3,4-dihydroxy-N-(trideuteriomethyl)oxolane-2-carboxamide
PubChem CID171422305
Molecular FormulaC25H25N9O4
Molecular Weight518.55 g/mol
Exact Mass518.22
IUPAC Name(2S,3S,4R,5R)-5-[6-(benzylamino)-2-(1-methylpyrazolo[3,4-b]pyridin-5-yl)purin-9-yl]-3,4-dihydroxy-N-(trideuteriomethyl)oxolane-2-carboxamide
SMILES[2H]C([2H])([2H])NC(=O)[C@H]1O[C@@H](n2cnc3c(NCc4ccccc4)nc(-c4cnc5c(cnn5C)c4)nc32)[C@H](O)[C@@H]1O
InChIInChI=1S/C25H25N9O4/c1-26-24(37)19-17(35)18(36)25(38-19)34-12-29-16-21(27-9-13-6-4-3-5-7-13)31-20(32-23(16)34)14-8-15-11-30-33(2)22(15)28-10-14/h3-8,10-12,17-19,25,35-36H,9H2,1-2H3,(H,26,37)(H,27,31,32)/t17-,18+,19-,25+/m0/s1/i1D3
InChIKeyHQECYTWWCRRVGN-VDSVGXHASA-N
XLogP0.75
TPSA165.13 Ų
H-Bond Donors4
H-Bond Acceptors12
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500518.55
LogP ≤ 50.75
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1012

Analyze (2S,3S,4R,5R)-5-[6-(benzylamino)-2-(1-methylpyrazolo[3,4-b]pyridin-5-yl)purin-9-yl]-3,4-dihydroxy-N-(trideuteriomethyl)oxolane-2-carboxamide with MolForge

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Related Compounds

(2S,3S,4R,5R)-5-[6-(benzylamino)-2-(3-phenylphenyl)purin-9-yl]-3,4-dihydroxy-N-methyloxolane-2-carboxamide
CID 167153248
(2S,3S,4R,5R)-5-[6-(benzylamino)-2-(4-phenylphenyl)purin-9-yl]-3,4-dihydroxy-N-methyloxolane-2-carboxamide
CID 167153024
5-[6-(benzylamino)-2-(5-chloro-3-pyridinyl)purin-9-yl]-3,4-dihydroxy-N-methyloxolane-2-carboxamide
CID 175465171
(2R)-5-[6-(benzylamino)-2-(3-hydroxyphenyl)purin-9-yl]-3,4-dihydroxy-N-methyloxolane-2-carboxamide
CID 175465226
(2R)-5-[6-(benzylamino)-2-(3-methylphenyl)purin-9-yl]-3,4-dihydroxy-N-methyloxolane-2-carboxamide
CID 175465294
(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
5-[6-(benzylamino)-2-[4-(trifluoromethoxy)phenyl]purin-9-yl]-3,4-dihydroxy-N-methyloxolane-2-carboxamide
CID 175465016
(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
(2S,3S,4R,5R)-5-[6-(benzylamino)-2-[4-(2-methoxyethoxy)phenyl]purin-9-yl]-3,4-dihydroxy-N-methyloxolane-2-carboxamide
CID 164562519
(2S,3S,4R,5R)-5-[2-(5-chloro-3-pyridinyl)-6-[(2-methyltetrazol-5-yl)methylamino]purin-9-yl]-3,4-dihydroxy-N-(trideuteriomethyl)oxolane-2-carboxamide
CID 164562366
(2S,3S,4R,5R)-5-[6-(benzylamino)-2-ethylpurin-9-yl]-3,4-dihydroxy-N-methyloxolane-2-carboxamide
CID 164562598
(2S,3S,4R,5R)-5-[6-[(6-bromo-2-pyridinyl)methylamino]-2-(5-chloro-3-pyridinyl)purin-9-yl]-3,4-dihydroxy-N-(trideuteriomethyl)oxolane-2-carboxamide
CID 164562430

Frequently Asked Questions

What is the IUPAC name of (2S,3S,4R,5R)-5-[6-(benzylamino)-2-(1-methylpyrazolo[3,4-b]pyridin-5-yl)purin-9-yl]-3,4-dihydroxy-N-(trideuteriomethyl)oxolane-2-carboxamide?
The IUPAC name of (2S,3S,4R,5R)-5-[6-(benzylamino)-2-(1-methylpyrazolo[3,4-b]pyridin-5-yl)purin-9-yl]-3,4-dihydroxy-N-(trideuteriomethyl)oxolane-2-carboxamide (CID 171422305) is (2S,3S,4R,5R)-5-[6-(benzylamino)-2-(1-methylpyrazolo[3,4-b]pyridin-5-yl)purin-9-yl]-3,4-dihydroxy-N-(trideuteriomethyl)oxolane-2-carboxamide.
What is the SMILES notation for (2S,3S,4R,5R)-5-[6-(benzylamino)-2-(1-methylpyrazolo[3,4-b]pyridin-5-yl)purin-9-yl]-3,4-dihydroxy-N-(trideuteriomethyl)oxolane-2-carboxamide?
The canonical SMILES for (2S,3S,4R,5R)-5-[6-(benzylamino)-2-(1-methylpyrazolo[3,4-b]pyridin-5-yl)purin-9-yl]-3,4-dihydroxy-N-(trideuteriomethyl)oxolane-2-carboxamide is [2H]C([2H])([2H])NC(=O)[C@H]1O[C@@H](n2cnc3c(NCc4ccccc4)nc(-c4cnc5c(cnn5C)c4)nc32)[C@H](O)[C@@H]1O.
What is the InChIKey of (2S,3S,4R,5R)-5-[6-(benzylamino)-2-(1-methylpyrazolo[3,4-b]pyridin-5-yl)purin-9-yl]-3,4-dihydroxy-N-(trideuteriomethyl)oxolane-2-carboxamide?
The InChIKey is HQECYTWWCRRVGN-VDSVGXHASA-N. The full InChI is InChI=1S/C25H25N9O4/c1-26-24(37)19-17(35)18(36)25(38-19)34-12-29-16-21(27-9-13-6-4-3-5-7-13)31-20(32-23(16)34)14-8-15-11-30-33(2)22(15)28-10-14/h3-8,10-12,17-19,25,35-36H,9H2,1-2H3,(H,26,37)(H,27,31,32)/t17-,18+,19-,25+/m0/s1/i1D3.
What are the key properties of (2S,3S,4R,5R)-5-[6-(benzylamino)-2-(1-methylpyrazolo[3,4-b]pyridin-5-yl)purin-9-yl]-3,4-dihydroxy-N-(trideuteriomethyl)oxolane-2-carboxamide?
(2S,3S,4R,5R)-5-[6-(benzylamino)-2-(1-methylpyrazolo[3,4-b]pyridin-5-yl)purin-9-yl]-3,4-dihydroxy-N-(trideuteriomethyl)oxolane-2-carboxamide has a molecular weight of 518.55 g/mol, XLogP of 0.75, 7 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S,4R,5R)-5-[6-(benzylamino)-2-(1-methylpyrazolo[3,4-b]pyridin-5-yl)purin-9-yl]-3,4-dihydroxy-N-(trideuteriomethyl)oxolane-2-carboxamide is sourced from PubChem (CID 171422305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).