4-[(3,4-difluorobenzoyl)amino]-N-(1-methylpiperidin-4-yl)thieno[2,3-d]pyrimidine-6-carboxamide

C20H19F2N5O2S — CID 57434029

IUPAC4-[(3,4-difluorobenzoyl)amino]-N-(1-methylpiperidin-4-yl)thieno[2,3-d]pyrimidine-6-carboxamide
SMILESCN1CCC(NC(=O)c2cc3c(NC(=O)c4ccc(F)c(F)c4)ncnc3s2)CC1
InChIInChI=1S/C20H19F2N5O2S/c1-27-6-4-12(5-7-27)25-19(29)16-9-13-17(23-10-24-20(13)30-16)26-18(28)11-2-3-14(21)15(22)8-11/h2-3,8-10,12H,4-7H2,1H3,(H,25,29)(H,23,24,26,28)
InChIKeyXDEJUWMVQGDSTF-UHFFFAOYSA-N
MW431.47 g/mol
LogP3.05
Rot. Bonds4

About 4-[(3,4-difluorobenzoyl)amino]-N-(1-methylpiperidin-4-yl)thieno[2,3-d]pyrimidine-6-carboxamide

4-[(3,4-difluorobenzoyl)amino]-N-(1-methylpiperidin-4-yl)thieno[2,3-d]pyrimidine-6-carboxamide (PubChem CID 57434029) has the molecular formula C20H19F2N5O2S and a molecular weight of 431.47 g/mol. Its IUPAC name is 4-[(3,4-difluorobenzoyl)amino]-N-(1-methylpiperidin-4-yl)thieno[2,3-d]pyrimidine-6-carboxamide.

Molecular Properties

Compound Name4-[(3,4-difluorobenzoyl)amino]-N-(1-methylpiperidin-4-yl)thieno[2,3-d]pyrimidine-6-carboxamide
PubChem CID57434029
Molecular FormulaC20H19F2N5O2S
Molecular Weight431.47 g/mol
Exact Mass431.12
IUPAC Name4-[(3,4-difluorobenzoyl)amino]-N-(1-methylpiperidin-4-yl)thieno[2,3-d]pyrimidine-6-carboxamide
SMILESCN1CCC(NC(=O)c2cc3c(NC(=O)c4ccc(F)c(F)c4)ncnc3s2)CC1
InChIInChI=1S/C20H19F2N5O2S/c1-27-6-4-12(5-7-27)25-19(29)16-9-13-17(23-10-24-20(13)30-16)26-18(28)11-2-3-14(21)15(22)8-11/h2-3,8-10,12H,4-7H2,1H3,(H,25,29)(H,23,24,26,28)
InChIKeyXDEJUWMVQGDSTF-UHFFFAOYSA-N
XLogP3.05
TPSA87.22 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.47
LogP ≤ 53.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 4-[(3,4-difluorobenzoyl)amino]-N-(1-methylpiperidin-4-yl)thieno[2,3-d]pyrimidine-6-carboxamide with MolForge

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Related Compounds

4-(3-chloro-4-fluoroanilino)-N-[1-(3-oxobutan-2-yl)piperidin-4-yl]thieno[2,3-d]pyrimidine-6-carboxamide
CID 57434064
4-(3-chloro-4-fluoroanilino)-N-[1-[(5-methyl-1,2-oxazol-3-yl)methyl]piperidin-4-yl]thieno[2,3-d]pyrimidine-6-carboxamide
CID 57434015
2-[[4-[[4-(3-chloro-4-fluoroanilino)thieno[2,3-d]pyrimidine-6-carbonyl]amino]piperidin-1-yl]methyl]benzoic acid
CID 11635237
N-[1-(7-chloroquinazolin-4-yl)piperidin-4-yl]-3,4-difluorobenzamide
CID 24829708
4-[(3,4-difluorobenzoyl)amino]-N-propan-2-ylpiperidine-1-carboxamide
CID 110822363
2-(2-aminoethyl)-N-(1-methylpiperidin-4-yl)pyridine-4-carboxamide
CID 115116266
4-tert-butyl-3-methoxy-N-(1-methylpiperidin-4-yl)benzamide
CID 155022118
N-(1-methylpiperidin-4-yl)pyrimidine-5-carboxamide
CID 110466807
3-[(3,4-difluorobenzoyl)amino]-N-[1-(furan-2-carbonyl)piperidin-4-yl]pyrazine-2-carboxamide
CID 42866708
7-(2,4-dimethylanilino)-N-(1-methylpiperidin-4-yl)-[1,3]thiazolo[5,4-d]pyrimidine-2-carboxamide
CID 166944381
4-[[5-amino-4-(propan-2-ylamino)pyrimidin-2-yl]amino]-3-fluoro-N-(1-methylpiperidin-4-yl)benzamide
CID 70648280
2-bromo-N-(1-methylpiperidin-4-yl)pyridine-4-carboxamide
CID 103752018

Frequently Asked Questions

What is the IUPAC name of 4-[(3,4-difluorobenzoyl)amino]-N-(1-methylpiperidin-4-yl)thieno[2,3-d]pyrimidine-6-carboxamide?
The IUPAC name of 4-[(3,4-difluorobenzoyl)amino]-N-(1-methylpiperidin-4-yl)thieno[2,3-d]pyrimidine-6-carboxamide (CID 57434029) is 4-[(3,4-difluorobenzoyl)amino]-N-(1-methylpiperidin-4-yl)thieno[2,3-d]pyrimidine-6-carboxamide.
What is the SMILES notation for 4-[(3,4-difluorobenzoyl)amino]-N-(1-methylpiperidin-4-yl)thieno[2,3-d]pyrimidine-6-carboxamide?
The canonical SMILES for 4-[(3,4-difluorobenzoyl)amino]-N-(1-methylpiperidin-4-yl)thieno[2,3-d]pyrimidine-6-carboxamide is CN1CCC(NC(=O)c2cc3c(NC(=O)c4ccc(F)c(F)c4)ncnc3s2)CC1.
What is the InChIKey of 4-[(3,4-difluorobenzoyl)amino]-N-(1-methylpiperidin-4-yl)thieno[2,3-d]pyrimidine-6-carboxamide?
The InChIKey is XDEJUWMVQGDSTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19F2N5O2S/c1-27-6-4-12(5-7-27)25-19(29)16-9-13-17(23-10-24-20(13)30-16)26-18(28)11-2-3-14(21)15(22)8-11/h2-3,8-10,12H,4-7H2,1H3,(H,25,29)(H,23,24,26,28).
What are the key properties of 4-[(3,4-difluorobenzoyl)amino]-N-(1-methylpiperidin-4-yl)thieno[2,3-d]pyrimidine-6-carboxamide?
4-[(3,4-difluorobenzoyl)amino]-N-(1-methylpiperidin-4-yl)thieno[2,3-d]pyrimidine-6-carboxamide has a molecular weight of 431.47 g/mol, XLogP of 3.05, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3,4-difluorobenzoyl)amino]-N-(1-methylpiperidin-4-yl)thieno[2,3-d]pyrimidine-6-carboxamide is sourced from PubChem (CID 57434029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).