(2S,3S,4R,5R)-5-[4-amino-5-(1-methylpyrazol-3-yl)pyrrolo[2,3-d]pyrimidin-7-yl]-N-(3-cyanophenyl)-3,4-dihydroxyoxolane-2-carboxamide

C22H20N8O4 — CID 170777237

IUPAC(2S,3S,4R,5R)-5-[4-amino-5-(1-methylpyrazol-3-yl)pyrrolo[2,3-d]pyrimidin-7-yl]-N-(3-cyanophenyl)-3,4-dihydroxyoxolane-2-carboxamide
SMILESCn1ccc(-c2cn([C@@H]3O[C@H](C(=O)Nc4cccc(C#N)c4)[C@@H](O)[C@H]3O)c3ncnc(N)c23)n1
InChIInChI=1S/C22H20N8O4/c1-29-6-5-14(28-29)13-9-30(20-15(13)19(24)25-10-26-20)22-17(32)16(31)18(34-22)21(33)27-12-4-2-3-11(7-12)8-23/h2-7,9-10,16-18,22,31-32H,1H3,(H,27,33)(H2,24,25,26)/t16-,17+,18-,22+/m0/s1
InChIKeyJWWFXZGGNZJHHG-RQXXJAGISA-N
MW460.45 g/mol
LogP0.54
Rot. Bonds4

About (2S,3S,4R,5R)-5-[4-amino-5-(1-methylpyrazol-3-yl)pyrrolo[2,3-d]pyrimidin-7-yl]-N-(3-cyanophenyl)-3,4-dihydroxyoxolane-2-carboxamide

(2S,3S,4R,5R)-5-[4-amino-5-(1-methylpyrazol-3-yl)pyrrolo[2,3-d]pyrimidin-7-yl]-N-(3-cyanophenyl)-3,4-dihydroxyoxolane-2-carboxamide (PubChem CID 170777237) has the molecular formula C22H20N8O4 and a molecular weight of 460.45 g/mol. Its IUPAC name is (2S,3S,4R,5R)-5-[4-amino-5-(1-methylpyrazol-3-yl)pyrrolo[2,3-d]pyrimidin-7-yl]-N-(3-cyanophenyl)-3,4-dihydroxyoxolane-2-carboxamide.

Molecular Properties

Compound Name(2S,3S,4R,5R)-5-[4-amino-5-(1-methylpyrazol-3-yl)pyrrolo[2,3-d]pyrimidin-7-yl]-N-(3-cyanophenyl)-3,4-dihydroxyoxolane-2-carboxamide
PubChem CID170777237
Molecular FormulaC22H20N8O4
Molecular Weight460.45 g/mol
Exact Mass460.16
IUPAC Name(2S,3S,4R,5R)-5-[4-amino-5-(1-methylpyrazol-3-yl)pyrrolo[2,3-d]pyrimidin-7-yl]-N-(3-cyanophenyl)-3,4-dihydroxyoxolane-2-carboxamide
SMILESCn1ccc(-c2cn([C@@H]3O[C@H](C(=O)Nc4cccc(C#N)c4)[C@@H](O)[C@H]3O)c3ncnc(N)c23)n1
InChIInChI=1S/C22H20N8O4/c1-29-6-5-14(28-29)13-9-30(20-15(13)19(24)25-10-26-20)22-17(32)16(31)18(34-22)21(33)27-12-4-2-3-11(7-12)8-23/h2-7,9-10,16-18,22,31-32H,1H3,(H,27,33)(H2,24,25,26)/t16-,17+,18-,22+/m0/s1
InChIKeyJWWFXZGGNZJHHG-RQXXJAGISA-N
XLogP0.54
TPSA177.13 Ų
H-Bond Donors4
H-Bond Acceptors11
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500460.45
LogP ≤ 50.54
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1011

Analyze (2S,3S,4R,5R)-5-[4-amino-5-(1-methylpyrazol-3-yl)pyrrolo[2,3-d]pyrimidin-7-yl]-N-(3-cyanophenyl)-3,4-dihydroxyoxolane-2-carboxamide with MolForge

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Related Compounds

(2S,3S,4R,5R)-5-[4-amino-5-(1-methylpyrazol-3-yl)pyrrolo[2,3-d]pyrimidin-7-yl]-3,4-dihydroxy-N-(3-morpholin-4-ylphenyl)oxolane-2-carboxamide
CID 163256824
(2S,3S,4R,5R)-5-[4-amino-5-(1-methylpyrazol-3-yl)pyrrolo[2,3-d]pyrimidin-7-yl]-3,4-dihydroxy-N-(3-methyl-2-pyridinyl)oxolane-2-carboxamide
CID 163256832
(2S,3S,4R,5R)-5-[4-amino-5-(1-methylpyrazol-3-yl)pyrrolo[2,3-d]pyrimidin-7-yl]-3,4-dihydroxy-N-(4-hydroxycyclohexyl)oxolane-2-carboxamide
CID 170777233
(2S,3S,4R,5R)-5-[4-amino-5-(1-methylpyrazol-3-yl)pyrrolo[2,3-d]pyrimidin-7-yl]-3,4-dihydroxy-N-[(4-hydroxycyclohexyl)methyl]oxolane-2-carboxamide
CID 167007004
(2S,3S,4R,5R)-5-[6-(3-cyanoanilino)purin-9-yl]-3,4-dihydroxy-N-methyloxolane-2-carboxamide
CID 25224131
(2S,3S,4R,5R)-5-[4-[(2,4-dimethoxyphenyl)methylamino]-5-(1-methylpyrazol-3-yl)pyrrolo[2,3-d]pyrimidin-7-yl]-3,4-dihydroxy-N-[(3S)-piperidin-3-yl]oxolane-2-carboxamide
CID 170557666
4-amino-7-[(3R,4S,5R)-3,4-dihydroxy-5-methyloxolan-2-yl]pyrrolo[2,3-d]pyrimidine-5-carbonitrile
CID 46875904
(2R,3R,4S,5R)-5-[4-amino-5-(1-methylpyrazol-3-yl)pyrrolo[2,3-d]pyrimidin-7-yl]-2-[[2-(2-bicyclo[1.1.1]pentanylamino)quinazolin-7-yl]oxymethyl]-4-fluorooxolan-3-ol
CID 166626134
(2S,3S,4R,5R)-5-(6-aminopurin-9-yl)-N-[2-(3,5-dimethylpyrazol-1-yl)ethyl]-3,4-dihydroxyoxolane-2-carboxamide
CID 51360241
(2S,3S,4R,5R)-5-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-3,4-dihydroxy-N-(1-methylpiperidin-4-yl)oxolane-2-carboxamide
CID 167007198
N-(3-cyanophenyl)-1-methylimidazole-4-carboxamide
CID 113264926
[5-[4-amino-5-(furan-2-yl)pyrrolo[2,3-d]pyrimidin-7-yl]-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphate
CID 75292990

Frequently Asked Questions

What is the IUPAC name of (2S,3S,4R,5R)-5-[4-amino-5-(1-methylpyrazol-3-yl)pyrrolo[2,3-d]pyrimidin-7-yl]-N-(3-cyanophenyl)-3,4-dihydroxyoxolane-2-carboxamide?
The IUPAC name of (2S,3S,4R,5R)-5-[4-amino-5-(1-methylpyrazol-3-yl)pyrrolo[2,3-d]pyrimidin-7-yl]-N-(3-cyanophenyl)-3,4-dihydroxyoxolane-2-carboxamide (CID 170777237) is (2S,3S,4R,5R)-5-[4-amino-5-(1-methylpyrazol-3-yl)pyrrolo[2,3-d]pyrimidin-7-yl]-N-(3-cyanophenyl)-3,4-dihydroxyoxolane-2-carboxamide.
What is the SMILES notation for (2S,3S,4R,5R)-5-[4-amino-5-(1-methylpyrazol-3-yl)pyrrolo[2,3-d]pyrimidin-7-yl]-N-(3-cyanophenyl)-3,4-dihydroxyoxolane-2-carboxamide?
The canonical SMILES for (2S,3S,4R,5R)-5-[4-amino-5-(1-methylpyrazol-3-yl)pyrrolo[2,3-d]pyrimidin-7-yl]-N-(3-cyanophenyl)-3,4-dihydroxyoxolane-2-carboxamide is Cn1ccc(-c2cn([C@@H]3O[C@H](C(=O)Nc4cccc(C#N)c4)[C@@H](O)[C@H]3O)c3ncnc(N)c23)n1.
What is the InChIKey of (2S,3S,4R,5R)-5-[4-amino-5-(1-methylpyrazol-3-yl)pyrrolo[2,3-d]pyrimidin-7-yl]-N-(3-cyanophenyl)-3,4-dihydroxyoxolane-2-carboxamide?
The InChIKey is JWWFXZGGNZJHHG-RQXXJAGISA-N. The full InChI is InChI=1S/C22H20N8O4/c1-29-6-5-14(28-29)13-9-30(20-15(13)19(24)25-10-26-20)22-17(32)16(31)18(34-22)21(33)27-12-4-2-3-11(7-12)8-23/h2-7,9-10,16-18,22,31-32H,1H3,(H,27,33)(H2,24,25,26)/t16-,17+,18-,22+/m0/s1.
What are the key properties of (2S,3S,4R,5R)-5-[4-amino-5-(1-methylpyrazol-3-yl)pyrrolo[2,3-d]pyrimidin-7-yl]-N-(3-cyanophenyl)-3,4-dihydroxyoxolane-2-carboxamide?
(2S,3S,4R,5R)-5-[4-amino-5-(1-methylpyrazol-3-yl)pyrrolo[2,3-d]pyrimidin-7-yl]-N-(3-cyanophenyl)-3,4-dihydroxyoxolane-2-carboxamide has a molecular weight of 460.45 g/mol, XLogP of 0.54, 4 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S,4R,5R)-5-[4-amino-5-(1-methylpyrazol-3-yl)pyrrolo[2,3-d]pyrimidin-7-yl]-N-(3-cyanophenyl)-3,4-dihydroxyoxolane-2-carboxamide is sourced from PubChem (CID 170777237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).