N-[3-[(E)-1-[[2-(methylamino)-6-(trifluoromethyl)-3-pyridinyl]imino]propan-2-ylideneamino]oxybut-3-en-2-yl]-7-oxo-6,8-dihydro-5H-pyrido[2,3-d]pyrimidine-4-carboxamide

C22H23F3N8O3 — CID 143245759

IUPACN-[3-[(E)-1-[[2-(methylamino)-6-(trifluoromethyl)-3-pyridinyl]imino]propan-2-ylideneamino]oxybut-3-en-2-yl]-7-oxo-6,8-dihydro-5H-pyrido[2,3-d]pyrimidine-4-carboxamide
SMILESC=C(O/N=C(C)/C=N/c1ccc(C(F)(F)F)nc1NC)C(C)NC(=O)c1ncnc2c1CCC(=O)N2
InChIInChI=1S/C22H23F3N8O3/c1-11(9-27-15-6-7-16(22(23,24)25)31-20(15)26-4)33-36-13(3)12(2)30-21(35)18-14-5-8-17(34)32-19(14)29-10-28-18/h6-7,9-10,12H,3,5,8H2,1-2,4H3,(H,26,31)(H,30,35)(H,28,29,32,34)/b27-9+,33-11+
InChIKeyJWUIOVCVMOUHNY-LKMRPUTDSA-N
MW504.47 g/mol
LogP3.24
Rot. Bonds8

About N-[3-[(E)-1-[[2-(methylamino)-6-(trifluoromethyl)-3-pyridinyl]imino]propan-2-ylideneamino]oxybut-3-en-2-yl]-7-oxo-6,8-dihydro-5H-pyrido[2,3-d]pyrimidine-4-carboxamide

N-[3-[(E)-1-[[2-(methylamino)-6-(trifluoromethyl)-3-pyridinyl]imino]propan-2-ylideneamino]oxybut-3-en-2-yl]-7-oxo-6,8-dihydro-5H-pyrido[2,3-d]pyrimidine-4-carboxamide (PubChem CID 143245759) has the molecular formula C22H23F3N8O3 and a molecular weight of 504.47 g/mol. Its IUPAC name is N-[3-[(E)-1-[[2-(methylamino)-6-(trifluoromethyl)-3-pyridinyl]imino]propan-2-ylideneamino]oxybut-3-en-2-yl]-7-oxo-6,8-dihydro-5H-pyrido[2,3-d]pyrimidine-4-carboxamide.

Molecular Properties

Compound NameN-[3-[(E)-1-[[2-(methylamino)-6-(trifluoromethyl)-3-pyridinyl]imino]propan-2-ylideneamino]oxybut-3-en-2-yl]-7-oxo-6,8-dihydro-5H-pyrido[2,3-d]pyrimidine-4-carboxamide
PubChem CID143245759
Molecular FormulaC22H23F3N8O3
Molecular Weight504.47 g/mol
Exact Mass504.18
IUPAC NameN-[3-[(E)-1-[[2-(methylamino)-6-(trifluoromethyl)-3-pyridinyl]imino]propan-2-ylideneamino]oxybut-3-en-2-yl]-7-oxo-6,8-dihydro-5H-pyrido[2,3-d]pyrimidine-4-carboxamide
SMILESC=C(O/N=C(C)/C=N/c1ccc(C(F)(F)F)nc1NC)C(C)NC(=O)c1ncnc2c1CCC(=O)N2
InChIInChI=1S/C22H23F3N8O3/c1-11(9-27-15-6-7-16(22(23,24)25)31-20(15)26-4)33-36-13(3)12(2)30-21(35)18-14-5-8-17(34)32-19(14)29-10-28-18/h6-7,9-10,12H,3,5,8H2,1-2,4H3,(H,26,31)(H,30,35)(H,28,29,32,34)/b27-9+,33-11+
InChIKeyJWUIOVCVMOUHNY-LKMRPUTDSA-N
XLogP3.24
TPSA142.85 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500504.47
LogP ≤ 53.24
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

6-[3-[6-(1,1-difluoroethyl)-3-pyridinyl]propanoyl]-2-(ethylamino)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-4-carboxamide
CID 71540077
5-[[4-(Oxan-4-ylmethylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]pyridine-2-carboxamide
CID 155668684
5-[[4-[(4-Methylcyclohexyl)amino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]pyridine-2-carboxamide
CID 166629423
5-[[4-(Methylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]pyridine-2-carboxamide
CID 166630169
5-[[4-(Piperidin-4-ylmethylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]pyridine-2-carboxamide
CID 166634809
N-phenyl-5-[[4-(piperidin-4-ylmethylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]pyridine-2-carboxamide
CID 166634930
5-[[(2S)-2-amino-4,4-difluorobutyl]amino]-3-[(4,6-dimethyl-2-pyridinyl)amino]pyridine-2-carboxamide
CID 118733347
5-[[(2R)-2-amino-3,3,3-trifluoropropyl]amino]-3-[(4,6-dimethyl-2-pyridinyl)amino]pyridine-2-carboxamide
CID 118733348
4-[[(7R)-8-cyclopentyl-7-ethyl-5-methyl-6-oxo-7H-pteridin-2-yl]amino]-3-fluoro-N-(1-methylpiperidin-4-yl)benzamide
CID 122187524
5-[[4-[(1R,5R)-8-(cyclopropanecarbonyl)-3,8-diazabicyclo[3.2.1]octan-3-yl]-5-fluoropyrimidin-2-yl]amino]-N-ethyl-3-methylpyridine-2-carboxamide
CID 155518120
4-fluoro-N-[(1R)-1-(5-pyrimidin-2-yl-7,8-dihydro-6H-1,5-naphthyridin-2-yl)ethyl]benzamide
CID 162651892
N-[(1R)-1-[5-(2-cyanopyrimidin-4-yl)-7,8-dihydro-6H-1,5-naphthyridin-2-yl]ethyl]-4-fluorobenzamide
CID 162662030

Frequently Asked Questions

What is the IUPAC name of N-[3-[(E)-1-[[2-(methylamino)-6-(trifluoromethyl)-3-pyridinyl]imino]propan-2-ylideneamino]oxybut-3-en-2-yl]-7-oxo-6,8-dihydro-5H-pyrido[2,3-d]pyrimidine-4-carboxamide?
The IUPAC name of N-[3-[(E)-1-[[2-(methylamino)-6-(trifluoromethyl)-3-pyridinyl]imino]propan-2-ylideneamino]oxybut-3-en-2-yl]-7-oxo-6,8-dihydro-5H-pyrido[2,3-d]pyrimidine-4-carboxamide (CID 143245759) is N-[3-[(E)-1-[[2-(methylamino)-6-(trifluoromethyl)-3-pyridinyl]imino]propan-2-ylideneamino]oxybut-3-en-2-yl]-7-oxo-6,8-dihydro-5H-pyrido[2,3-d]pyrimidine-4-carboxamide.
What is the SMILES notation for N-[3-[(E)-1-[[2-(methylamino)-6-(trifluoromethyl)-3-pyridinyl]imino]propan-2-ylideneamino]oxybut-3-en-2-yl]-7-oxo-6,8-dihydro-5H-pyrido[2,3-d]pyrimidine-4-carboxamide?
The canonical SMILES for N-[3-[(E)-1-[[2-(methylamino)-6-(trifluoromethyl)-3-pyridinyl]imino]propan-2-ylideneamino]oxybut-3-en-2-yl]-7-oxo-6,8-dihydro-5H-pyrido[2,3-d]pyrimidine-4-carboxamide is C=C(O/N=C(C)/C=N/c1ccc(C(F)(F)F)nc1NC)C(C)NC(=O)c1ncnc2c1CCC(=O)N2.
What is the InChIKey of N-[3-[(E)-1-[[2-(methylamino)-6-(trifluoromethyl)-3-pyridinyl]imino]propan-2-ylideneamino]oxybut-3-en-2-yl]-7-oxo-6,8-dihydro-5H-pyrido[2,3-d]pyrimidine-4-carboxamide?
The InChIKey is JWUIOVCVMOUHNY-LKMRPUTDSA-N. The full InChI is InChI=1S/C22H23F3N8O3/c1-11(9-27-15-6-7-16(22(23,24)25)31-20(15)26-4)33-36-13(3)12(2)30-21(35)18-14-5-8-17(34)32-19(14)29-10-28-18/h6-7,9-10,12H,3,5,8H2,1-2,4H3,(H,26,31)(H,30,35)(H,28,29,32,34)/b27-9+,33-11+.
What are the key properties of N-[3-[(E)-1-[[2-(methylamino)-6-(trifluoromethyl)-3-pyridinyl]imino]propan-2-ylideneamino]oxybut-3-en-2-yl]-7-oxo-6,8-dihydro-5H-pyrido[2,3-d]pyrimidine-4-carboxamide?
N-[3-[(E)-1-[[2-(methylamino)-6-(trifluoromethyl)-3-pyridinyl]imino]propan-2-ylideneamino]oxybut-3-en-2-yl]-7-oxo-6,8-dihydro-5H-pyrido[2,3-d]pyrimidine-4-carboxamide has a molecular weight of 504.47 g/mol, XLogP of 3.24, 8 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[(E)-1-[[2-(methylamino)-6-(trifluoromethyl)-3-pyridinyl]imino]propan-2-ylideneamino]oxybut-3-en-2-yl]-7-oxo-6,8-dihydro-5H-pyrido[2,3-d]pyrimidine-4-carboxamide is sourced from PubChem (CID 143245759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).