4-(4-fluoro-2-methylphenyl)-2-methylsulfanyl-7H-pyrrolo[2,3-d]pyrimidine-5-carboxamide

C15H13FN4OS — CID 24876030

IUPAC4-(4-fluoro-2-methylphenyl)-2-methylsulfanyl-7H-pyrrolo[2,3-d]pyrimidine-5-carboxamide
SMILESCSc1nc(-c2ccc(F)cc2C)c2c(C(N)=O)c[nH]c2n1
InChIInChI=1S/C15H13FN4OS/c1-7-5-8(16)3-4-9(7)12-11-10(13(17)21)6-18-14(11)20-15(19-12)22-2/h3-6H,1-2H3,(H2,17,21)(H,18,19,20)
InChIKeyTWRQOCPISHVMLI-UHFFFAOYSA-N
MW316.36 g/mol
LogP2.89
Rot. Bonds3

About 4-(4-fluoro-2-methylphenyl)-2-methylsulfanyl-7H-pyrrolo[2,3-d]pyrimidine-5-carboxamide

4-(4-fluoro-2-methylphenyl)-2-methylsulfanyl-7H-pyrrolo[2,3-d]pyrimidine-5-carboxamide (PubChem CID 24876030) has the molecular formula C15H13FN4OS and a molecular weight of 316.36 g/mol. Its IUPAC name is 4-(4-fluoro-2-methylphenyl)-2-methylsulfanyl-7H-pyrrolo[2,3-d]pyrimidine-5-carboxamide.

Molecular Properties

Compound Name4-(4-fluoro-2-methylphenyl)-2-methylsulfanyl-7H-pyrrolo[2,3-d]pyrimidine-5-carboxamide
PubChem CID24876030
Molecular FormulaC15H13FN4OS
Molecular Weight316.36 g/mol
Exact Mass316.08
IUPAC Name4-(4-fluoro-2-methylphenyl)-2-methylsulfanyl-7H-pyrrolo[2,3-d]pyrimidine-5-carboxamide
SMILESCSc1nc(-c2ccc(F)cc2C)c2c(C(N)=O)c[nH]c2n1
InChIInChI=1S/C15H13FN4OS/c1-7-5-8(16)3-4-9(7)12-11-10(13(17)21)6-18-14(11)20-15(19-12)22-2/h3-6H,1-2H3,(H2,17,21)(H,18,19,20)
InChIKeyTWRQOCPISHVMLI-UHFFFAOYSA-N
XLogP2.89
TPSA84.66 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.36
LogP ≤ 52.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-{1H-pyrrolo[2,3-b]pyridin-4-yl}-1H,4H,5H,6H,7H-pyrrolo[3,2-c]pyridin-4-one
CID 11557879
4-~{tert}-butyl-~{N}-[[4-(7~{H}-pyrrolo[2,3-d]pyrimidin-4-yl)phenyl]methyl]benzamide
CID 74221357
Btk-IN-15
CID 164887528
4-cyclopropyl-N-[[2-fluoro-4-[5-(1-prop-2-enoyl-3,6-dihydro-2H-pyridin-4-yl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]phenyl]methyl]benzamide
CID 168281655
4-tert-butyl-N-[[4-[5-(1-but-2-ynoyl-3,6-dihydro-2H-pyridin-4-yl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-2-fluorophenyl]methyl]benzamide
CID 168288108
2-[(2-{[2-fluoro-4-(1-propyl-1,2,5,6-tetrahydropyridin-3-yl)phenyl]amino}-7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]benzamide
CID 25218595
N-{[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)phenyl]methyl}benzamide
CID 155289261
6-amino-3-(3-ethyl-1H-pyrrolo[2,3-b]pyridin-5-yl)-2-fluoro-N,N-dimethylbenzamide
CID 166634441
N-[[4-[5-(1-but-2-ynoyl-3,6-dihydro-2H-pyridin-4-yl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-2-fluorophenyl]methyl]benzamide
CID 168285672
8-fluoro-1-(methylamino)-5H-pyrido[4,3-b]indole-4-carboxamide
CID 23582563
1-(butylamino)-8-fluoro-5H-pyrido[4,3-b]indole-4-carboxamide
CID 23582564
1-(ethylamino)-8-fluoro-5H-pyrido[4,3-b]indole-4-carboxamide
CID 23582566

Frequently Asked Questions

What is the IUPAC name of 4-(4-fluoro-2-methylphenyl)-2-methylsulfanyl-7H-pyrrolo[2,3-d]pyrimidine-5-carboxamide?
The IUPAC name of 4-(4-fluoro-2-methylphenyl)-2-methylsulfanyl-7H-pyrrolo[2,3-d]pyrimidine-5-carboxamide (CID 24876030) is 4-(4-fluoro-2-methylphenyl)-2-methylsulfanyl-7H-pyrrolo[2,3-d]pyrimidine-5-carboxamide.
What is the SMILES notation for 4-(4-fluoro-2-methylphenyl)-2-methylsulfanyl-7H-pyrrolo[2,3-d]pyrimidine-5-carboxamide?
The canonical SMILES for 4-(4-fluoro-2-methylphenyl)-2-methylsulfanyl-7H-pyrrolo[2,3-d]pyrimidine-5-carboxamide is CSc1nc(-c2ccc(F)cc2C)c2c(C(N)=O)c[nH]c2n1.
What is the InChIKey of 4-(4-fluoro-2-methylphenyl)-2-methylsulfanyl-7H-pyrrolo[2,3-d]pyrimidine-5-carboxamide?
The InChIKey is TWRQOCPISHVMLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13FN4OS/c1-7-5-8(16)3-4-9(7)12-11-10(13(17)21)6-18-14(11)20-15(19-12)22-2/h3-6H,1-2H3,(H2,17,21)(H,18,19,20).
What are the key properties of 4-(4-fluoro-2-methylphenyl)-2-methylsulfanyl-7H-pyrrolo[2,3-d]pyrimidine-5-carboxamide?
4-(4-fluoro-2-methylphenyl)-2-methylsulfanyl-7H-pyrrolo[2,3-d]pyrimidine-5-carboxamide has a molecular weight of 316.36 g/mol, XLogP of 2.89, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-fluoro-2-methylphenyl)-2-methylsulfanyl-7H-pyrrolo[2,3-d]pyrimidine-5-carboxamide is sourced from PubChem (CID 24876030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).