4-amino-2-(3-cyanophenyl)-6-[(3S)-oxolan-3-yl]oxy-N-[1-(1H-pyrazol-5-yl)ethoxy]pyrimidine-5-carboxamide

C21H21N7O4 — CID 155435536

IUPAC4-amino-2-(3-cyanophenyl)-6-[(3S)-oxolan-3-yl]oxy-N-[1-(1H-pyrazol-5-yl)ethoxy]pyrimidine-5-carboxamide
SMILESCC(ONC(=O)c1c(N)nc(-c2cccc(C#N)c2)nc1O[C@H]1CCOC1)c1ccn[nH]1
InChIInChI=1S/C21H21N7O4/c1-12(16-5-7-24-27-16)32-28-20(29)17-18(23)25-19(14-4-2-3-13(9-14)10-22)26-21(17)31-15-6-8-30-11-15/h2-5,7,9,12,15H,6,8,11H2,1H3,(H,24,27)(H,28,29)(H2,23,25,26)/t12?,15-/m0/s1
InChIKeyVHSPVVZNVQEFMG-CVRLYYSRSA-N
MW435.44 g/mol
LogP1.91
Rot. Bonds7

About 4-amino-2-(3-cyanophenyl)-6-[(3S)-oxolan-3-yl]oxy-N-[1-(1H-pyrazol-5-yl)ethoxy]pyrimidine-5-carboxamide

4-amino-2-(3-cyanophenyl)-6-[(3S)-oxolan-3-yl]oxy-N-[1-(1H-pyrazol-5-yl)ethoxy]pyrimidine-5-carboxamide (PubChem CID 155435536) has the molecular formula C21H21N7O4 and a molecular weight of 435.44 g/mol. Its IUPAC name is 4-amino-2-(3-cyanophenyl)-6-[(3S)-oxolan-3-yl]oxy-N-[1-(1H-pyrazol-5-yl)ethoxy]pyrimidine-5-carboxamide.

Molecular Properties

Compound Name4-amino-2-(3-cyanophenyl)-6-[(3S)-oxolan-3-yl]oxy-N-[1-(1H-pyrazol-5-yl)ethoxy]pyrimidine-5-carboxamide
PubChem CID155435536
Molecular FormulaC21H21N7O4
Molecular Weight435.44 g/mol
Exact Mass435.17
IUPAC Name4-amino-2-(3-cyanophenyl)-6-[(3S)-oxolan-3-yl]oxy-N-[1-(1H-pyrazol-5-yl)ethoxy]pyrimidine-5-carboxamide
SMILESCC(ONC(=O)c1c(N)nc(-c2cccc(C#N)c2)nc1O[C@H]1CCOC1)c1ccn[nH]1
InChIInChI=1S/C21H21N7O4/c1-12(16-5-7-24-27-16)32-28-20(29)17-18(23)25-19(14-4-2-3-13(9-14)10-22)26-21(17)31-15-6-8-30-11-15/h2-5,7,9,12,15H,6,8,11H2,1H3,(H,24,27)(H,28,29)(H2,23,25,26)/t12?,15-/m0/s1
InChIKeyVHSPVVZNVQEFMG-CVRLYYSRSA-N
XLogP1.91
TPSA161.06 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.44
LogP ≤ 51.91
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

4-amino-2-(3-cyanophenyl)-N-(3-hydroxy-3-methylbutan-2-yl)oxy-6-[(3S)-oxolan-3-yl]oxypyrimidine-5-carboxamide
CID 155435444
4-amino-2-(3-cyanophenyl)-6-[(3S)-oxolan-3-yl]oxy-N-(1H-1,2,4-triazol-5-ylmethoxy)pyrimidine-5-carboxamide
CID 155435465
4-amino-2-(3-cyanophenyl)-6-cyclobutyloxy-N-(2-hydroxy-2-methylpropoxy)pyrimidine-5-carboxamide;difluoromethane
CID 155747495
4-amino-2-(3-cyanophenyl)-N-(2-hydroxy-2-methylpropoxy)-6-[(3R,4R)-4-hydroxyoxolan-3-yl]oxypyrimidine-5-carboxamide
CID 155435506
4-amino-2-(3-cyanophenyl)-6-[(2S,3S)-2-(hydroxymethyl)oxolan-3-yl]oxy-N-(2-hydroxy-2-methylpropoxy)pyrimidine-5-carboxamide
CID 155435590
4-[(1R,3S)-3-acetamidocyclopentyl]oxy-6-amino-2-(3-cyanophenyl)-N-[(1-hydroxycyclobutyl)methoxy]pyrimidine-5-carboxamide
CID 155435509
4-[(1S,3S)-3-acetamidocyclopentyl]oxy-6-amino-2-(3-cyanophenyl)-N-(2-hydroxy-2-methylpropoxy)pyrimidine-5-carboxamide
CID 155435625
4-amino-2-(3-cyanophenyl)-6-[(2R,3R)-3,4-dihydroxybutan-2-yl]oxy-N-(2-hydroxy-2-methylpropoxy)pyrimidine-5-carboxamide
CID 155435636
4-amino-6-[(2S)-1-aminopropan-2-yl]oxy-2-(3-cyanophenyl)-N-(2-hydroxy-2-methylpropoxy)pyrimidine-5-carboxamide
CID 155435566
4-amino-2-(3-cyanophenyl)-6-(2,3-dihydroxypropoxy)-N-(2-hydroxy-2-methylpropoxy)pyrimidine-5-carboxamide
CID 155435428
4-amino-2-(3-cyanophenyl)-6-(2-methoxyethoxy)pyrimidine-5-carboxylic acid
CID 155435448
ethyl 4-[(1R)-3-acetamidocyclopentyl]oxy-2-(3-cyanophenyl)-6-(methylamino)pyrimidine-5-carboxylate
CID 155447879

Frequently Asked Questions

What is the IUPAC name of 4-amino-2-(3-cyanophenyl)-6-[(3S)-oxolan-3-yl]oxy-N-[1-(1H-pyrazol-5-yl)ethoxy]pyrimidine-5-carboxamide?
The IUPAC name of 4-amino-2-(3-cyanophenyl)-6-[(3S)-oxolan-3-yl]oxy-N-[1-(1H-pyrazol-5-yl)ethoxy]pyrimidine-5-carboxamide (CID 155435536) is 4-amino-2-(3-cyanophenyl)-6-[(3S)-oxolan-3-yl]oxy-N-[1-(1H-pyrazol-5-yl)ethoxy]pyrimidine-5-carboxamide.
What is the SMILES notation for 4-amino-2-(3-cyanophenyl)-6-[(3S)-oxolan-3-yl]oxy-N-[1-(1H-pyrazol-5-yl)ethoxy]pyrimidine-5-carboxamide?
The canonical SMILES for 4-amino-2-(3-cyanophenyl)-6-[(3S)-oxolan-3-yl]oxy-N-[1-(1H-pyrazol-5-yl)ethoxy]pyrimidine-5-carboxamide is CC(ONC(=O)c1c(N)nc(-c2cccc(C#N)c2)nc1O[C@H]1CCOC1)c1ccn[nH]1.
What is the InChIKey of 4-amino-2-(3-cyanophenyl)-6-[(3S)-oxolan-3-yl]oxy-N-[1-(1H-pyrazol-5-yl)ethoxy]pyrimidine-5-carboxamide?
The InChIKey is VHSPVVZNVQEFMG-CVRLYYSRSA-N. The full InChI is InChI=1S/C21H21N7O4/c1-12(16-5-7-24-27-16)32-28-20(29)17-18(23)25-19(14-4-2-3-13(9-14)10-22)26-21(17)31-15-6-8-30-11-15/h2-5,7,9,12,15H,6,8,11H2,1H3,(H,24,27)(H,28,29)(H2,23,25,26)/t12?,15-/m0/s1.
What are the key properties of 4-amino-2-(3-cyanophenyl)-6-[(3S)-oxolan-3-yl]oxy-N-[1-(1H-pyrazol-5-yl)ethoxy]pyrimidine-5-carboxamide?
4-amino-2-(3-cyanophenyl)-6-[(3S)-oxolan-3-yl]oxy-N-[1-(1H-pyrazol-5-yl)ethoxy]pyrimidine-5-carboxamide has a molecular weight of 435.44 g/mol, XLogP of 1.91, 7 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-2-(3-cyanophenyl)-6-[(3S)-oxolan-3-yl]oxy-N-[1-(1H-pyrazol-5-yl)ethoxy]pyrimidine-5-carboxamide is sourced from PubChem (CID 155435536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).