4-(3-chloro-4-fluoroanilino)-N-[1-(dimethylamino)propan-2-yl]thieno[2,3-d]pyrimidine-6-carboxamide

C18H19ClFN5OS — CID 57434081

IUPAC4-(3-chloro-4-fluoroanilino)-N-[1-(dimethylamino)propan-2-yl]thieno[2,3-d]pyrimidine-6-carboxamide
SMILESCC(CN(C)C)NC(=O)c1cc2c(Nc3ccc(F)c(Cl)c3)ncnc2s1
InChIInChI=1S/C18H19ClFN5OS/c1-10(8-25(2)3)23-17(26)15-7-12-16(21-9-22-18(12)27-15)24-11-4-5-14(20)13(19)6-11/h4-7,9-10H,8H2,1-3H3,(H,23,26)(H,21,22,24)
InChIKeyCQSHWVKEAQUUCY-UHFFFAOYSA-N
MW407.90 g/mol
LogP3.91
Rot. Bonds6

About 4-(3-chloro-4-fluoroanilino)-N-[1-(dimethylamino)propan-2-yl]thieno[2,3-d]pyrimidine-6-carboxamide

4-(3-chloro-4-fluoroanilino)-N-[1-(dimethylamino)propan-2-yl]thieno[2,3-d]pyrimidine-6-carboxamide (PubChem CID 57434081) has the molecular formula C18H19ClFN5OS and a molecular weight of 407.90 g/mol. Its IUPAC name is 4-(3-chloro-4-fluoroanilino)-N-[1-(dimethylamino)propan-2-yl]thieno[2,3-d]pyrimidine-6-carboxamide.

Molecular Properties

Compound Name4-(3-chloro-4-fluoroanilino)-N-[1-(dimethylamino)propan-2-yl]thieno[2,3-d]pyrimidine-6-carboxamide
PubChem CID57434081
Molecular FormulaC18H19ClFN5OS
Molecular Weight407.90 g/mol
Exact Mass407.10
IUPAC Name4-(3-chloro-4-fluoroanilino)-N-[1-(dimethylamino)propan-2-yl]thieno[2,3-d]pyrimidine-6-carboxamide
SMILESCC(CN(C)C)NC(=O)c1cc2c(Nc3ccc(F)c(Cl)c3)ncnc2s1
InChIInChI=1S/C18H19ClFN5OS/c1-10(8-25(2)3)23-17(26)15-7-12-16(21-9-22-18(12)27-15)24-11-4-5-14(20)13(19)6-11/h4-7,9-10H,8H2,1-3H3,(H,23,26)(H,21,22,24)
InChIKeyCQSHWVKEAQUUCY-UHFFFAOYSA-N
XLogP3.91
TPSA70.15 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.90
LogP ≤ 53.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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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
(E)-N-[4-(3-chloro-4-fluoroanilino)thieno[2,3-d]pyrimidin-6-yl]-4-[3-(dimethylamino)propylamino]but-2-enamide
CID 90655161
2-[[4-[[4-(3-chloro-4-fluoroanilino)thieno[2,3-d]pyrimidine-6-carbonyl]amino]piperidin-1-yl]methyl]benzoic acid
CID 11635237
[4-[4-(3-chloro-4-fluoroanilino)thieno[2,3-d]pyrimidin-6-yl]-3-methoxyphenyl]methanol
CID 127027985
(2R)-2-[(2-chloro-2-fluoroacetyl)amino]-N-[4-(3-chloro-4-fluoroanilino)quinazolin-6-yl]-4-methylpentanamide
CID 134827853
[4-(3-chloro-4-fluoroanilino)quinazolin-6-yl]urea
CID 127048977
6-N-(3-chloro-4-fluorophenyl)-4-N,4-N-diethylpyrimidine-4,5,6-triamine
CID 19136830
6-N-(3-chloro-4-fluorophenyl)-4-N-(3,4-dichlorophenyl)pyrimidine-4,5,6-triamine
CID 22546908
ethyl 4-[4-(3-chloro-4-fluoroanilino)-7H-pyrrolo[2,3-d]pyrimidin-6-yl]benzoate
CID 69179720
ethyl 12-(3-chloro-4-fluoroanilino)-7-thia-4,9,11-triazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraene-4-carboxylate
CID 58116867
N-(3-chloro-4-methylphenyl)-6-methylthieno[2,3-d]pyrimidin-4-amine
CID 4288325

Frequently Asked Questions

What is the IUPAC name of 4-(3-chloro-4-fluoroanilino)-N-[1-(dimethylamino)propan-2-yl]thieno[2,3-d]pyrimidine-6-carboxamide?
The IUPAC name of 4-(3-chloro-4-fluoroanilino)-N-[1-(dimethylamino)propan-2-yl]thieno[2,3-d]pyrimidine-6-carboxamide (CID 57434081) is 4-(3-chloro-4-fluoroanilino)-N-[1-(dimethylamino)propan-2-yl]thieno[2,3-d]pyrimidine-6-carboxamide.
What is the SMILES notation for 4-(3-chloro-4-fluoroanilino)-N-[1-(dimethylamino)propan-2-yl]thieno[2,3-d]pyrimidine-6-carboxamide?
The canonical SMILES for 4-(3-chloro-4-fluoroanilino)-N-[1-(dimethylamino)propan-2-yl]thieno[2,3-d]pyrimidine-6-carboxamide is CC(CN(C)C)NC(=O)c1cc2c(Nc3ccc(F)c(Cl)c3)ncnc2s1.
What is the InChIKey of 4-(3-chloro-4-fluoroanilino)-N-[1-(dimethylamino)propan-2-yl]thieno[2,3-d]pyrimidine-6-carboxamide?
The InChIKey is CQSHWVKEAQUUCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19ClFN5OS/c1-10(8-25(2)3)23-17(26)15-7-12-16(21-9-22-18(12)27-15)24-11-4-5-14(20)13(19)6-11/h4-7,9-10H,8H2,1-3H3,(H,23,26)(H,21,22,24).
What are the key properties of 4-(3-chloro-4-fluoroanilino)-N-[1-(dimethylamino)propan-2-yl]thieno[2,3-d]pyrimidine-6-carboxamide?
4-(3-chloro-4-fluoroanilino)-N-[1-(dimethylamino)propan-2-yl]thieno[2,3-d]pyrimidine-6-carboxamide has a molecular weight of 407.90 g/mol, XLogP of 3.91, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-chloro-4-fluoroanilino)-N-[1-(dimethylamino)propan-2-yl]thieno[2,3-d]pyrimidine-6-carboxamide is sourced from PubChem (CID 57434081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).