4-[4-[5-fluoro-2-methyl-3-[(5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl)amino]phenyl]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-N,N-dimethyl-3,6-dihydro-2H-pyridine-1-carboxamide

C31H33FN6O2S — CID 71230726

IUPAC4-[4-[5-fluoro-2-methyl-3-[(5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl)amino]phenyl]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-N,N-dimethyl-3,6-dihydro-2H-pyridine-1-carboxamide
SMILESCc1c(NC(=O)c2cc3c(s2)CCC(C)C3)cc(F)cc1-c1ncnc2[nH]c(C3=CCN(C(=O)N(C)C)CC3)cc12
InChIInChI=1S/C31H33FN6O2S/c1-17-5-6-26-20(11-17)12-27(41-26)30(39)36-24-14-21(32)13-22(18(24)2)28-23-15-25(35-29(23)34-16-33-28)19-7-9-38(10-8-19)31(40)37(3)4/h7,12-17H,5-6,8-11H2,1-4H3,(H,36,39)(H,33,34,35)
InChIKeyAFEUSBPUCPEXMI-UHFFFAOYSA-N
MW572.71 g/mol
LogP6.28
Rot. Bonds4

About 4-[4-[5-fluoro-2-methyl-3-[(5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl)amino]phenyl]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-N,N-dimethyl-3,6-dihydro-2H-pyridine-1-carboxamide

4-[4-[5-fluoro-2-methyl-3-[(5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl)amino]phenyl]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-N,N-dimethyl-3,6-dihydro-2H-pyridine-1-carboxamide (PubChem CID 71230726) has the molecular formula C31H33FN6O2S and a molecular weight of 572.71 g/mol. Its IUPAC name is 4-[4-[5-fluoro-2-methyl-3-[(5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl)amino]phenyl]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-N,N-dimethyl-3,6-dihydro-2H-pyridine-1-carboxamide.

Molecular Properties

Compound Name4-[4-[5-fluoro-2-methyl-3-[(5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl)amino]phenyl]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-N,N-dimethyl-3,6-dihydro-2H-pyridine-1-carboxamide
PubChem CID71230726
Molecular FormulaC31H33FN6O2S
Molecular Weight572.71 g/mol
Exact Mass572.24
IUPAC Name4-[4-[5-fluoro-2-methyl-3-[(5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl)amino]phenyl]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-N,N-dimethyl-3,6-dihydro-2H-pyridine-1-carboxamide
SMILESCc1c(NC(=O)c2cc3c(s2)CCC(C)C3)cc(F)cc1-c1ncnc2[nH]c(C3=CCN(C(=O)N(C)C)CC3)cc12
InChIInChI=1S/C31H33FN6O2S/c1-17-5-6-26-20(11-17)12-27(41-26)30(39)36-24-14-21(32)13-22(18(24)2)28-23-15-25(35-29(23)34-16-33-28)19-7-9-38(10-8-19)31(40)37(3)4/h7,12-17H,5-6,8-11H2,1-4H3,(H,36,39)(H,33,34,35)
InChIKeyAFEUSBPUCPEXMI-UHFFFAOYSA-N
XLogP6.28
TPSA94.22 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500572.71
LogP ≤ 56.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 4-[4-[5-fluoro-2-methyl-3-[(5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl)amino]phenyl]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-N,N-dimethyl-3,6-dihydro-2H-pyridine-1-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[4-[5-fluoro-2-methyl-3-[(5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl)amino]phenyl]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-N,N-dimethyl-3,6-dihydro-2H-pyridine-1-carboxamide?
The IUPAC name of 4-[4-[5-fluoro-2-methyl-3-[(5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl)amino]phenyl]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-N,N-dimethyl-3,6-dihydro-2H-pyridine-1-carboxamide (CID 71230726) is 4-[4-[5-fluoro-2-methyl-3-[(5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl)amino]phenyl]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-N,N-dimethyl-3,6-dihydro-2H-pyridine-1-carboxamide.
What is the SMILES notation for 4-[4-[5-fluoro-2-methyl-3-[(5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl)amino]phenyl]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-N,N-dimethyl-3,6-dihydro-2H-pyridine-1-carboxamide?
The canonical SMILES for 4-[4-[5-fluoro-2-methyl-3-[(5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl)amino]phenyl]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-N,N-dimethyl-3,6-dihydro-2H-pyridine-1-carboxamide is Cc1c(NC(=O)c2cc3c(s2)CCC(C)C3)cc(F)cc1-c1ncnc2[nH]c(C3=CCN(C(=O)N(C)C)CC3)cc12.
What is the InChIKey of 4-[4-[5-fluoro-2-methyl-3-[(5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl)amino]phenyl]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-N,N-dimethyl-3,6-dihydro-2H-pyridine-1-carboxamide?
The InChIKey is AFEUSBPUCPEXMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H33FN6O2S/c1-17-5-6-26-20(11-17)12-27(41-26)30(39)36-24-14-21(32)13-22(18(24)2)28-23-15-25(35-29(23)34-16-33-28)19-7-9-38(10-8-19)31(40)37(3)4/h7,12-17H,5-6,8-11H2,1-4H3,(H,36,39)(H,33,34,35).
What are the key properties of 4-[4-[5-fluoro-2-methyl-3-[(5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl)amino]phenyl]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-N,N-dimethyl-3,6-dihydro-2H-pyridine-1-carboxamide?
4-[4-[5-fluoro-2-methyl-3-[(5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl)amino]phenyl]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-N,N-dimethyl-3,6-dihydro-2H-pyridine-1-carboxamide has a molecular weight of 572.71 g/mol, XLogP of 6.28, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[5-fluoro-2-methyl-3-[(5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl)amino]phenyl]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-N,N-dimethyl-3,6-dihydro-2H-pyridine-1-carboxamide is sourced from PubChem (CID 71230726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).