(2S,3S,4R,5R)-5-[4-amino-5-(1-methylpyrazol-3-yl)pyrrolo[2,3-d]pyrimidin-7-yl]-3,4-dihydroxy-N-[2-(methylcarbamoylamino)-4-pyridinyl]oxolane-2-carboxamide

C22H24N10O5 — CID 163256682

IUPAC(2S,3S,4R,5R)-5-[4-amino-5-(1-methylpyrazol-3-yl)pyrrolo[2,3-d]pyrimidin-7-yl]-3,4-dihydroxy-N-[2-(methylcarbamoylamino)-4-pyridinyl]oxolane-2-carboxamide
SMILESCNC(=O)Nc1cc(NC(=O)[C@H]2O[C@@H](n3cc(-c4ccn(C)n4)c4c(N)ncnc43)[C@H](O)[C@@H]2O)ccn1
InChIInChI=1S/C22H24N10O5/c1-24-22(36)29-13-7-10(3-5-25-13)28-20(35)17-15(33)16(34)21(37-17)32-8-11(12-4-6-31(2)30-12)14-18(23)26-9-27-19(14)32/h3-9,15-17,21,33-34H,1-2H3,(H2,23,26,27)(H3,24,25,28,29,35,36)/t15-,16+,17-,21+/m0/s1
InChIKeyIVTMJHXAJSJIJB-GRXQJBFDSA-N
MW508.50 g/mol
LogP-0.18
Rot. Bonds5

About (2S,3S,4R,5R)-5-[4-amino-5-(1-methylpyrazol-3-yl)pyrrolo[2,3-d]pyrimidin-7-yl]-3,4-dihydroxy-N-[2-(methylcarbamoylamino)-4-pyridinyl]oxolane-2-carboxamide

(2S,3S,4R,5R)-5-[4-amino-5-(1-methylpyrazol-3-yl)pyrrolo[2,3-d]pyrimidin-7-yl]-3,4-dihydroxy-N-[2-(methylcarbamoylamino)-4-pyridinyl]oxolane-2-carboxamide (PubChem CID 163256682) has the molecular formula C22H24N10O5 and a molecular weight of 508.50 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]-3,4-dihydroxy-N-[2-(methylcarbamoylamino)-4-pyridinyl]oxolane-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]-3,4-dihydroxy-N-[2-(methylcarbamoylamino)-4-pyridinyl]oxolane-2-carboxamide
PubChem CID163256682
Molecular FormulaC22H24N10O5
Molecular Weight508.50 g/mol
Exact Mass508.19
IUPAC Name(2S,3S,4R,5R)-5-[4-amino-5-(1-methylpyrazol-3-yl)pyrrolo[2,3-d]pyrimidin-7-yl]-3,4-dihydroxy-N-[2-(methylcarbamoylamino)-4-pyridinyl]oxolane-2-carboxamide
SMILESCNC(=O)Nc1cc(NC(=O)[C@H]2O[C@@H](n3cc(-c4ccn(C)n4)c4c(N)ncnc43)[C@H](O)[C@@H]2O)ccn1
InChIInChI=1S/C22H24N10O5/c1-24-22(36)29-13-7-10(3-5-25-13)28-20(35)17-15(33)16(34)21(37-17)32-8-11(12-4-6-31(2)30-12)14-18(23)26-9-27-19(14)32/h3-9,15-17,21,33-34H,1-2H3,(H2,23,26,27)(H3,24,25,28,29,35,36)/t15-,16+,17-,21+/m0/s1
InChIKeyIVTMJHXAJSJIJB-GRXQJBFDSA-N
XLogP-0.18
TPSA207.36 Ų
H-Bond Donors6
H-Bond Acceptors12
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500508.50
LogP ≤ 5-0.18
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1012

Analyze (2S,3S,4R,5R)-5-[4-amino-5-(1-methylpyrazol-3-yl)pyrrolo[2,3-d]pyrimidin-7-yl]-3,4-dihydroxy-N-[2-(methylcarbamoylamino)-4-pyridinyl]oxolane-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]-N-(3-cyanophenyl)-3,4-dihydroxyoxolane-2-carboxamide
CID 170777237
(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-(2-propan-2-yloxyethyl)oxolane-2-carboxamide
CID 163256843
(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-[4-amino-5-(1-methylpyrazol-3-yl)pyrrolo[2,3-d]pyrimidin-7-yl]-3,4-dihydroxy-N-(2-naphthalen-2-ylethyl)oxolane-2-carboxamide
CID 163256671
(2S,3S,4R,5R)-5-[4-amino-5-(1-methylpyrazol-3-yl)pyrrolo[2,3-d]pyrimidin-7-yl]-3,4-dihydroxy-N-[2-(4-phenylphenyl)ethyl]oxolane-2-carboxamide
CID 167006843
(2S,3S,4R,5R)-5-[4-amino-5-(1-methylpyrazol-3-yl)pyrrolo[2,3-d]pyrimidin-7-yl]-3,4-dihydroxy-N-(4,5,6,7-tetrahydro-3H-benzimidazol-5-yl)oxolane-2-carboxamide
CID 163256725
(2S,3S,4R,5R)-5-[4-amino-5-(1-methylpyrazol-3-yl)pyrrolo[2,3-d]pyrimidin-7-yl]-3,4-dihydroxy-N-(3-hydroxypropyl)-N-piperidin-4-yloxolane-2-carboxamide
CID 163256733
(3aR,4R,6S,6aS)-4-[4-amino-5-(1-methylpyrazol-3-yl)pyrrolo[2,3-d]pyrimidin-7-yl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxole-6-carboxylic acid
CID 163256872
(2S,4S,5R)-5-[4-amino-5-(1-methylpyrazol-3-yl)pyrrolo[2,3-d]pyrimidin-7-yl]-N-[2-(azetidin-1-yl)quinolin-7-yl]-3-[tert-butyl(dimethyl)silyl]oxy-4-fluorooxolane-2-carboxamide
CID 174001197

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]-3,4-dihydroxy-N-[2-(methylcarbamoylamino)-4-pyridinyl]oxolane-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]-3,4-dihydroxy-N-[2-(methylcarbamoylamino)-4-pyridinyl]oxolane-2-carboxamide (CID 163256682) is (2S,3S,4R,5R)-5-[4-amino-5-(1-methylpyrazol-3-yl)pyrrolo[2,3-d]pyrimidin-7-yl]-3,4-dihydroxy-N-[2-(methylcarbamoylamino)-4-pyridinyl]oxolane-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]-3,4-dihydroxy-N-[2-(methylcarbamoylamino)-4-pyridinyl]oxolane-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]-3,4-dihydroxy-N-[2-(methylcarbamoylamino)-4-pyridinyl]oxolane-2-carboxamide is CNC(=O)Nc1cc(NC(=O)[C@H]2O[C@@H](n3cc(-c4ccn(C)n4)c4c(N)ncnc43)[C@H](O)[C@@H]2O)ccn1.
What is the InChIKey of (2S,3S,4R,5R)-5-[4-amino-5-(1-methylpyrazol-3-yl)pyrrolo[2,3-d]pyrimidin-7-yl]-3,4-dihydroxy-N-[2-(methylcarbamoylamino)-4-pyridinyl]oxolane-2-carboxamide?
The InChIKey is IVTMJHXAJSJIJB-GRXQJBFDSA-N. The full InChI is InChI=1S/C22H24N10O5/c1-24-22(36)29-13-7-10(3-5-25-13)28-20(35)17-15(33)16(34)21(37-17)32-8-11(12-4-6-31(2)30-12)14-18(23)26-9-27-19(14)32/h3-9,15-17,21,33-34H,1-2H3,(H2,23,26,27)(H3,24,25,28,29,35,36)/t15-,16+,17-,21+/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]-3,4-dihydroxy-N-[2-(methylcarbamoylamino)-4-pyridinyl]oxolane-2-carboxamide?
(2S,3S,4R,5R)-5-[4-amino-5-(1-methylpyrazol-3-yl)pyrrolo[2,3-d]pyrimidin-7-yl]-3,4-dihydroxy-N-[2-(methylcarbamoylamino)-4-pyridinyl]oxolane-2-carboxamide has a molecular weight of 508.50 g/mol, XLogP of -0.18, 5 rotatable bonds, 6 hydrogen bond donors, and 12 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]-3,4-dihydroxy-N-[2-(methylcarbamoylamino)-4-pyridinyl]oxolane-2-carboxamide is sourced from PubChem (CID 163256682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).