2-amino-N-ethyl-4-[(E)-N-hydroxy-C-(4-pyrazol-1-ylphenyl)carbonimidoyl]thieno[2,3-d]pyrimidine-6-carboxamide

C19H17N7O2S — CID 135800931

IUPAC2-amino-N-ethyl-4-[(E)-N-hydroxy-C-(4-pyrazol-1-ylphenyl)carbonimidoyl]thieno[2,3-d]pyrimidine-6-carboxamide
SMILESCCNC(=O)c1cc2c(/C(=N/O)c3ccc(-n4cccn4)cc3)nc(N)nc2s1
InChIInChI=1S/C19H17N7O2S/c1-2-21-17(27)14-10-13-16(23-19(20)24-18(13)29-14)15(25-28)11-4-6-12(7-5-11)26-9-3-8-22-26/h3-10,28H,2H2,1H3,(H,21,27)(H2,20,23,24)/b25-15+
InChIKeyMWSZHVNSEIEEHD-MFKUBSTISA-N
MW407.46 g/mol
LogP2.44
Rot. Bonds5

About 2-amino-N-ethyl-4-[(E)-N-hydroxy-C-(4-pyrazol-1-ylphenyl)carbonimidoyl]thieno[2,3-d]pyrimidine-6-carboxamide

2-amino-N-ethyl-4-[(E)-N-hydroxy-C-(4-pyrazol-1-ylphenyl)carbonimidoyl]thieno[2,3-d]pyrimidine-6-carboxamide (PubChem CID 135800931) has the molecular formula C19H17N7O2S and a molecular weight of 407.46 g/mol. Its IUPAC name is 2-amino-N-ethyl-4-[(E)-N-hydroxy-C-(4-pyrazol-1-ylphenyl)carbonimidoyl]thieno[2,3-d]pyrimidine-6-carboxamide.

Molecular Properties

Compound Name2-amino-N-ethyl-4-[(E)-N-hydroxy-C-(4-pyrazol-1-ylphenyl)carbonimidoyl]thieno[2,3-d]pyrimidine-6-carboxamide
PubChem CID135800931
Molecular FormulaC19H17N7O2S
Molecular Weight407.46 g/mol
Exact Mass407.12
IUPAC Name2-amino-N-ethyl-4-[(E)-N-hydroxy-C-(4-pyrazol-1-ylphenyl)carbonimidoyl]thieno[2,3-d]pyrimidine-6-carboxamide
SMILESCCNC(=O)c1cc2c(/C(=N/O)c3ccc(-n4cccn4)cc3)nc(N)nc2s1
InChIInChI=1S/C19H17N7O2S/c1-2-21-17(27)14-10-13-16(23-19(20)24-18(13)29-14)15(25-28)11-4-6-12(7-5-11)26-9-3-8-22-26/h3-10,28H,2H2,1H3,(H,21,27)(H2,20,23,24)/b25-15+
InChIKeyMWSZHVNSEIEEHD-MFKUBSTISA-N
XLogP2.44
TPSA131.31 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.46
LogP ≤ 52.44
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-amino-N-ethyl-4-[(Z)-N-methoxy-C-thiophen-2-ylcarbonimidoyl]thieno[2,3-d]pyrimidine-6-carboxamide
CID 143267005
2-amino-4-[(Z)-N-[2-(diethylamino)ethoxy]-C-pyridin-4-ylcarbonimidoyl]-N-ethylthieno[2,3-d]pyrimidine-6-carboxamide
CID 11604628
2-amino-4-(5,7-dichloro-2,3-dihydro-1-benzofuran-4-yl)-N-ethylthieno[2,3-d]pyrimidine-6-carboxamide
CID 118587713
2-amino-4-[(Z)-C-(1,3-benzodioxol-5-yl)-N-(2-pyrrolidin-1-ylethoxy)carbonimidoyl]-N-[2-(dimethylamino)ethyl]thieno[2,3-d]pyrimidine-6-carboxamide
CID 11606151
N-ethyl-4,6-dimethylthieno[2,3-b]pyridine-2-carboxamide
CID 121479827
N-prop-2-ynyl-4-pyrazol-1-ylbenzamide
CID 30601389
2-amino-4-[C-(1,3-benzodioxol-5-yl)-N-[2-(2-oxopyrrolidin-1-yl)ethoxy]carbonimidoyl]-N-[2-(dimethylamino)ethyl]thieno[2,3-d]pyrimidine-6-carboxamide
CID 73039320
N-aminohydroxylamine;ethyl 4-pyrazol-1-ylbenzoate;4-pyrazol-1-ylbenzohydrazide
CID 157086437
2-amino-4-phenyl-N-(2-phenylethyl)thieno[2,3-d]pyrimidine-6-carboxamide
CID 11176281
2,3-dimethyl-N-[(4-pyrazol-1-ylphenyl)methyl]quinoxaline-6-carboxamide
CID 55703032
N-(3-hydroxy-2-methylpropyl)-4-pyrazol-1-ylbenzamide
CID 65031869
N-(6-methyl-2-pyridinyl)-4-pyrazol-1-ylbenzamide
CID 35505245

Frequently Asked Questions

What is the IUPAC name of 2-amino-N-ethyl-4-[(E)-N-hydroxy-C-(4-pyrazol-1-ylphenyl)carbonimidoyl]thieno[2,3-d]pyrimidine-6-carboxamide?
The IUPAC name of 2-amino-N-ethyl-4-[(E)-N-hydroxy-C-(4-pyrazol-1-ylphenyl)carbonimidoyl]thieno[2,3-d]pyrimidine-6-carboxamide (CID 135800931) is 2-amino-N-ethyl-4-[(E)-N-hydroxy-C-(4-pyrazol-1-ylphenyl)carbonimidoyl]thieno[2,3-d]pyrimidine-6-carboxamide.
What is the SMILES notation for 2-amino-N-ethyl-4-[(E)-N-hydroxy-C-(4-pyrazol-1-ylphenyl)carbonimidoyl]thieno[2,3-d]pyrimidine-6-carboxamide?
The canonical SMILES for 2-amino-N-ethyl-4-[(E)-N-hydroxy-C-(4-pyrazol-1-ylphenyl)carbonimidoyl]thieno[2,3-d]pyrimidine-6-carboxamide is CCNC(=O)c1cc2c(/C(=N/O)c3ccc(-n4cccn4)cc3)nc(N)nc2s1.
What is the InChIKey of 2-amino-N-ethyl-4-[(E)-N-hydroxy-C-(4-pyrazol-1-ylphenyl)carbonimidoyl]thieno[2,3-d]pyrimidine-6-carboxamide?
The InChIKey is MWSZHVNSEIEEHD-MFKUBSTISA-N. The full InChI is InChI=1S/C19H17N7O2S/c1-2-21-17(27)14-10-13-16(23-19(20)24-18(13)29-14)15(25-28)11-4-6-12(7-5-11)26-9-3-8-22-26/h3-10,28H,2H2,1H3,(H,21,27)(H2,20,23,24)/b25-15+.
What are the key properties of 2-amino-N-ethyl-4-[(E)-N-hydroxy-C-(4-pyrazol-1-ylphenyl)carbonimidoyl]thieno[2,3-d]pyrimidine-6-carboxamide?
2-amino-N-ethyl-4-[(E)-N-hydroxy-C-(4-pyrazol-1-ylphenyl)carbonimidoyl]thieno[2,3-d]pyrimidine-6-carboxamide has a molecular weight of 407.46 g/mol, XLogP of 2.44, 5 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-N-ethyl-4-[(E)-N-hydroxy-C-(4-pyrazol-1-ylphenyl)carbonimidoyl]thieno[2,3-d]pyrimidine-6-carboxamide is sourced from PubChem (CID 135800931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).