N-(2-hydroxyethyl)-4-[2-methyl-6-(prop-2-enoylamino)anilino]thieno[3,2-d]pyrimidine-7-carboxamide

C19H19N5O3S — CID 134540283

IUPACN-(2-hydroxyethyl)-4-[2-methyl-6-(prop-2-enoylamino)anilino]thieno[3,2-d]pyrimidine-7-carboxamide
SMILESC=CC(=O)Nc1cccc(C)c1Nc1ncnc2c(C(=O)NCCO)csc12
InChIInChI=1S/C19H19N5O3S/c1-3-14(26)23-13-6-4-5-11(2)15(13)24-18-17-16(21-10-22-18)12(9-28-17)19(27)20-7-8-25/h3-6,9-10,25H,1,7-8H2,2H3,(H,20,27)(H,23,26)(H,21,22,24)
InChIKeyRYAYKMWZPWEJJX-UHFFFAOYSA-N
MW397.46 g/mol
LogP2.59
Rot. Bonds7

About N-(2-hydroxyethyl)-4-[2-methyl-6-(prop-2-enoylamino)anilino]thieno[3,2-d]pyrimidine-7-carboxamide

N-(2-hydroxyethyl)-4-[2-methyl-6-(prop-2-enoylamino)anilino]thieno[3,2-d]pyrimidine-7-carboxamide (PubChem CID 134540283) has the molecular formula C19H19N5O3S and a molecular weight of 397.46 g/mol. Its IUPAC name is N-(2-hydroxyethyl)-4-[2-methyl-6-(prop-2-enoylamino)anilino]thieno[3,2-d]pyrimidine-7-carboxamide.

Molecular Properties

Compound NameN-(2-hydroxyethyl)-4-[2-methyl-6-(prop-2-enoylamino)anilino]thieno[3,2-d]pyrimidine-7-carboxamide
PubChem CID134540283
Molecular FormulaC19H19N5O3S
Molecular Weight397.46 g/mol
Exact Mass397.12
IUPAC NameN-(2-hydroxyethyl)-4-[2-methyl-6-(prop-2-enoylamino)anilino]thieno[3,2-d]pyrimidine-7-carboxamide
SMILESC=CC(=O)Nc1cccc(C)c1Nc1ncnc2c(C(=O)NCCO)csc12
InChIInChI=1S/C19H19N5O3S/c1-3-14(26)23-13-6-4-5-11(2)15(13)24-18-17-16(21-10-22-18)12(9-28-17)19(27)20-7-8-25/h3-6,9-10,25H,1,7-8H2,2H3,(H,20,27)(H,23,26)(H,21,22,24)
InChIKeyRYAYKMWZPWEJJX-UHFFFAOYSA-N
XLogP2.59
TPSA116.24 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.46
LogP ≤ 52.59
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

N-[5-[(2-methoxyphenyl)carbamoylamino]-2-methylphenyl]-4-[2-methyl-6-(prop-2-enoylamino)anilino]thieno[3,2-d]pyrimidine-7-carboxamide
CID 134540259
N-[2-[(6-aminopyrimidin-4-yl)amino]-3-methylphenyl]prop-2-enamide
CID 118029225
4-(2-hydroxyethylamino)-N-[2-methyl-5-[[3-(trifluoromethyl)phenyl]carbamoyl]phenyl]thieno[3,2-d]pyrimidine-7-carboxamide
CID 53345425
7-bromo-N-(2-methyl-6-nitrophenyl)thieno[3,2-d]pyrimidin-4-amine
CID 134540277
2,6-dichloro-3,5-dimethoxy-N-[2-[2-methyl-6-(prop-2-enoylamino)anilino]pyrimidin-5-yl]benzamide
CID 134457615
N-(3-methyl-2-propan-2-ylphenyl)prop-2-enamide
CID 177272489
N-(2,6-dichloro-3-methoxy-5-methylphenyl)-4-[4-(dimethylamino)anilino]thieno[3,2-d]pyrimidine-7-carboxamide
CID 89252842
N-[2-(ethylsulfonylamino)ethyl]-2-(prop-2-enoylamino)benzamide
CID 166420577
ethane;N-(2-hydroxyethyl)-2-methylbenzamide
CID 143093743
4-[(7-methylthieno[3,2-d]pyrimidin-4-yl)amino]butan-1-ol
CID 106842572
4-[4-(4-ethylpiperazin-1-yl)anilino]-N-[2-methyl-5-[[3-(trifluoromethyl)phenyl]carbamoyl]phenyl]thieno[3,2-d]pyrimidine-7-carboxamide
CID 53345320
4-(cyclopropylamino)-N-[2-methyl-5-[[3-(trifluoromethyl)benzoyl]amino]phenyl]thieno[3,2-d]pyrimidine-7-carboxamide
CID 53345848

Frequently Asked Questions

What is the IUPAC name of N-(2-hydroxyethyl)-4-[2-methyl-6-(prop-2-enoylamino)anilino]thieno[3,2-d]pyrimidine-7-carboxamide?
The IUPAC name of N-(2-hydroxyethyl)-4-[2-methyl-6-(prop-2-enoylamino)anilino]thieno[3,2-d]pyrimidine-7-carboxamide (CID 134540283) is N-(2-hydroxyethyl)-4-[2-methyl-6-(prop-2-enoylamino)anilino]thieno[3,2-d]pyrimidine-7-carboxamide.
What is the SMILES notation for N-(2-hydroxyethyl)-4-[2-methyl-6-(prop-2-enoylamino)anilino]thieno[3,2-d]pyrimidine-7-carboxamide?
The canonical SMILES for N-(2-hydroxyethyl)-4-[2-methyl-6-(prop-2-enoylamino)anilino]thieno[3,2-d]pyrimidine-7-carboxamide is C=CC(=O)Nc1cccc(C)c1Nc1ncnc2c(C(=O)NCCO)csc12.
What is the InChIKey of N-(2-hydroxyethyl)-4-[2-methyl-6-(prop-2-enoylamino)anilino]thieno[3,2-d]pyrimidine-7-carboxamide?
The InChIKey is RYAYKMWZPWEJJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19N5O3S/c1-3-14(26)23-13-6-4-5-11(2)15(13)24-18-17-16(21-10-22-18)12(9-28-17)19(27)20-7-8-25/h3-6,9-10,25H,1,7-8H2,2H3,(H,20,27)(H,23,26)(H,21,22,24).
What are the key properties of N-(2-hydroxyethyl)-4-[2-methyl-6-(prop-2-enoylamino)anilino]thieno[3,2-d]pyrimidine-7-carboxamide?
N-(2-hydroxyethyl)-4-[2-methyl-6-(prop-2-enoylamino)anilino]thieno[3,2-d]pyrimidine-7-carboxamide has a molecular weight of 397.46 g/mol, XLogP of 2.59, 7 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-hydroxyethyl)-4-[2-methyl-6-(prop-2-enoylamino)anilino]thieno[3,2-d]pyrimidine-7-carboxamide is sourced from PubChem (CID 134540283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).