(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

C20H20ClN9O4 — CID 171422269

IUPAC(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
SMILES[2H]C([2H])([2H])NC(=O)[C@H]1O[C@@H](n2cnc3c(NCc4cn[nH]c4)nc(-c4cncc(Cl)c4)nc32)[C@H](O)[C@@H]1O
InChIInChI=1S/C20H20ClN9O4/c1-22-19(33)15-13(31)14(32)20(34-15)30-8-25-12-17(24-3-9-4-26-27-5-9)28-16(29-18(12)30)10-2-11(21)7-23-6-10/h2,4-8,13-15,20,31-32H,3H2,1H3,(H,22,33)(H,26,27)(H,24,28,29)/t13-,14+,15-,20+/m0/s1/i1D3
InChIKeyFMNGLAVJIRGDRH-ASIRMDTRSA-N
MW488.91 g/mol
LogP0.24
Rot. Bonds7

About (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

(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 (PubChem CID 171422269) has the molecular formula C20H20ClN9O4 and a molecular weight of 488.91 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID171422269
Molecular FormulaC20H20ClN9O4
Molecular Weight488.91 g/mol
Exact Mass488.15
IUPAC Name(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
SMILES[2H]C([2H])([2H])NC(=O)[C@H]1O[C@@H](n2cnc3c(NCc4cn[nH]c4)nc(-c4cncc(Cl)c4)nc32)[C@H](O)[C@@H]1O
InChIInChI=1S/C20H20ClN9O4/c1-22-19(33)15-13(31)14(32)20(34-15)30-8-25-12-17(24-3-9-4-26-27-5-9)28-16(29-18(12)30)10-2-11(21)7-23-6-10/h2,4-8,13-15,20,31-32H,3H2,1H3,(H,22,33)(H,26,27)(H,24,28,29)/t13-,14+,15-,20+/m0/s1/i1D3
InChIKeyFMNGLAVJIRGDRH-ASIRMDTRSA-N
XLogP0.24
TPSA175.99 Ų
H-Bond Donors5
H-Bond Acceptors11
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500488.91
LogP ≤ 50.24
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1011

Analyze (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 with MolForge

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Related Compounds

(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,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
5-[6-(benzylamino)-2-(5-chloro-3-pyridinyl)purin-9-yl]-3,4-dihydroxy-N-methyloxolane-2-carboxamide
CID 175465171
(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
(2R)-5-[2-(5-chloro-3-pyridinyl)-6-(methylamino)purin-9-yl]-3,4-dihydroxy-N-methyloxolane-2-carboxamide
CID 175465219
(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-[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-[6-(benzylamino)-2-(1-methylpyrazolo[3,4-b]pyridin-5-yl)purin-9-yl]-3,4-dihydroxy-N-(trideuteriomethyl)oxolane-2-carboxamide
CID 171422305
(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,3S,4R,5R)-5-[2-(5-fluoro-3-pyridinyl)-6-(trideuteriomethylamino)purin-9-yl]-3,4-dihydroxy-N-(trideuteriomethyl)oxolane-2-carboxamide
CID 164562570
(2S,3S,4R,5R)-5-[6-[(4-chloro-2-pyridinyl)methylamino]-2-(5-methoxy-3-pyridinyl)purin-9-yl]-3,4-dihydroxy-N-methyloxolane-2-carboxamide
CID 164562497
(2S,3S,4R,5R)-5-[2-(5-chloro-3-pyridinyl)-6-[(4-methyl-2-pyridinyl)methylamino]purin-9-yl]-3,4-dihydroxy-N-propan-2-yloxolane-2-carboxamide
CID 170317190

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is [2H]C([2H])([2H])NC(=O)[C@H]1O[C@@H](n2cnc3c(NCc4cn[nH]c4)nc(-c4cncc(Cl)c4)nc32)[C@H](O)[C@@H]1O.
What is the InChIKey of (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?
The InChIKey is FMNGLAVJIRGDRH-ASIRMDTRSA-N. The full InChI is InChI=1S/C20H20ClN9O4/c1-22-19(33)15-13(31)14(32)20(34-15)30-8-25-12-17(24-3-9-4-26-27-5-9)28-16(29-18(12)30)10-2-11(21)7-23-6-10/h2,4-8,13-15,20,31-32H,3H2,1H3,(H,22,33)(H,26,27)(H,24,28,29)/t13-,14+,15-,20+/m0/s1/i1D3.
What are the key properties of (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?
(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 has a molecular weight of 488.91 g/mol, XLogP of 0.24, 7 rotatable bonds, 5 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 171422269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).