N-[4-[4-amino-7-(2-methylsulfanylethyl)pyrrolo[2,3-d]pyrimidin-5-yl]phenyl]-5-(4-fluorophenyl)-1-(oxan-4-ylmethyl)-4-oxopyridine-3-carboxamide

C33H33FN6O3S — CID 135198296

IUPACN-[4-[4-amino-7-(2-methylsulfanylethyl)pyrrolo[2,3-d]pyrimidin-5-yl]phenyl]-5-(4-fluorophenyl)-1-(oxan-4-ylmethyl)-4-oxopyridine-3-carboxamide
SMILESCSCCn1cc(-c2ccc(NC(=O)c3cn(CC4CCOCC4)cc(-c4ccc(F)cc4)c3=O)cc2)c2c(N)ncnc21
InChIInChI=1S/C33H33FN6O3S/c1-44-15-12-40-19-26(29-31(35)36-20-37-32(29)40)22-4-8-25(9-5-22)38-33(42)28-18-39(16-21-10-13-43-14-11-21)17-27(30(28)41)23-2-6-24(34)7-3-23/h2-9,17-21H,10-16H2,1H3,(H,38,42)(H2,35,36,37)
InChIKeyUJIPWJUSYUFPMA-UHFFFAOYSA-N
MW612.73 g/mol
LogP5.69
Rot. Bonds9

About N-[4-[4-amino-7-(2-methylsulfanylethyl)pyrrolo[2,3-d]pyrimidin-5-yl]phenyl]-5-(4-fluorophenyl)-1-(oxan-4-ylmethyl)-4-oxopyridine-3-carboxamide

N-[4-[4-amino-7-(2-methylsulfanylethyl)pyrrolo[2,3-d]pyrimidin-5-yl]phenyl]-5-(4-fluorophenyl)-1-(oxan-4-ylmethyl)-4-oxopyridine-3-carboxamide (PubChem CID 135198296) has the molecular formula C33H33FN6O3S and a molecular weight of 612.73 g/mol. Its IUPAC name is N-[4-[4-amino-7-(2-methylsulfanylethyl)pyrrolo[2,3-d]pyrimidin-5-yl]phenyl]-5-(4-fluorophenyl)-1-(oxan-4-ylmethyl)-4-oxopyridine-3-carboxamide.

Molecular Properties

Compound NameN-[4-[4-amino-7-(2-methylsulfanylethyl)pyrrolo[2,3-d]pyrimidin-5-yl]phenyl]-5-(4-fluorophenyl)-1-(oxan-4-ylmethyl)-4-oxopyridine-3-carboxamide
PubChem CID135198296
Molecular FormulaC33H33FN6O3S
Molecular Weight612.73 g/mol
Exact Mass612.23
IUPAC NameN-[4-[4-amino-7-(2-methylsulfanylethyl)pyrrolo[2,3-d]pyrimidin-5-yl]phenyl]-5-(4-fluorophenyl)-1-(oxan-4-ylmethyl)-4-oxopyridine-3-carboxamide
SMILESCSCCn1cc(-c2ccc(NC(=O)c3cn(CC4CCOCC4)cc(-c4ccc(F)cc4)c3=O)cc2)c2c(N)ncnc21
InChIInChI=1S/C33H33FN6O3S/c1-44-15-12-40-19-26(29-31(35)36-20-37-32(29)40)22-4-8-25(9-5-22)38-33(42)28-18-39(16-21-10-13-43-14-11-21)17-27(30(28)41)23-2-6-24(34)7-3-23/h2-9,17-21H,10-16H2,1H3,(H,38,42)(H2,35,36,37)
InChIKeyUJIPWJUSYUFPMA-UHFFFAOYSA-N
XLogP5.69
TPSA117.06 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500612.73
LogP ≤ 55.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze N-[4-[4-amino-7-(2-methylsulfanylethyl)pyrrolo[2,3-d]pyrimidin-5-yl]phenyl]-5-(4-fluorophenyl)-1-(oxan-4-ylmethyl)-4-oxopyridine-3-carboxamide with MolForge

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Related Compounds

N-[4-[4-amino-7-(oxolan-3-yl)pyrrolo[2,3-d]pyrimidin-5-yl]phenyl]-5-(4-fluorophenyl)-1-(oxan-4-ylmethyl)-4-oxopyridine-3-carboxamide
CID 135198321
N-[4-[4-amino-7-(1-methylazepan-4-yl)pyrrolo[2,3-d]pyrimidin-5-yl]phenyl]-5-(4-fluorophenyl)-1-(oxan-4-ylmethyl)-4-oxopyridine-3-carboxamide
CID 135198028
5-(4-fluorophenyl)-N-(6-methyl-3-pyridinyl)-1-(oxan-4-ylmethyl)-4-oxopyridine-3-carboxamide
CID 129300479
N-[4-[2-amino-5-(3,4-dimethoxyphenyl)-3-pyridinyl]phenyl]-5-(4-bromophenyl)-1-(oxan-4-ylmethyl)-4-oxopyridine-3-carboxamide
CID 129110706
N-[4-[2-amino-5-(2-methoxy-6-methyl-4-pyridinyl)-3-pyridinyl]phenyl]-5-(4-methylphenyl)-1-(oxan-4-ylmethyl)-4-oxopyridine-3-carboxamide
CID 129135695
N-[4-[2-amino-5-(1-ethylpyrazol-4-yl)-3-pyridinyl]-3-fluorophenyl]-5-(4-methylphenyl)-1-(oxan-4-ylmethyl)-4-oxopyridine-3-carboxamide
CID 129110694
N-[4-[2-amino-5-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-3-pyridinyl]phenyl]-5-(4-methylphenyl)-1-(oxan-4-ylmethyl)-4-oxopyridine-3-carboxamide;methanesulfonic acid
CID 129110657
N-[4-[2-amino-5-[1-[[(2S)-1,4-dioxan-2-yl]methyl]pyrazol-4-yl]-3-pyridinyl]phenyl]-5-(4-ethylphenyl)-1-(oxan-4-ylmethyl)-4-oxopyridine-3-carboxamide
CID 134561251
N-[4-[2-amino-5-(3,4-dimethoxyphenyl)-3-pyridinyl]phenyl]-5-(4-cyanophenyl)-1-(oxan-4-ylmethyl)-4-oxopyridine-3-carboxamide
CID 129300293
N-[4-[4-amino-1-(oxan-4-yl)pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]-5-(4-fluorophenyl)-1-(2-methoxyethyl)-4-oxopyridazine-3-carboxamide
CID 167459449
N-[4-[2-amino-5-[1-(oxan-4-yl)pyrazol-4-yl]-3-pyridinyl]-3-fluorophenyl]-5-(4-methylphenyl)-1-(oxan-4-ylmethyl)-4-oxopyridine-3-carboxamide;methanesulfonic acid
CID 129110647
5-(4-fluorophenyl)-4-oxo-1-(oxolan-3-ylmethyl)-N-[4-(10H-pyrido[3,2-b][1,4]benzoxazin-4-yloxy)phenyl]pyridine-3-carboxamide
CID 175460819

Frequently Asked Questions

What is the IUPAC name of N-[4-[4-amino-7-(2-methylsulfanylethyl)pyrrolo[2,3-d]pyrimidin-5-yl]phenyl]-5-(4-fluorophenyl)-1-(oxan-4-ylmethyl)-4-oxopyridine-3-carboxamide?
The IUPAC name of N-[4-[4-amino-7-(2-methylsulfanylethyl)pyrrolo[2,3-d]pyrimidin-5-yl]phenyl]-5-(4-fluorophenyl)-1-(oxan-4-ylmethyl)-4-oxopyridine-3-carboxamide (CID 135198296) is N-[4-[4-amino-7-(2-methylsulfanylethyl)pyrrolo[2,3-d]pyrimidin-5-yl]phenyl]-5-(4-fluorophenyl)-1-(oxan-4-ylmethyl)-4-oxopyridine-3-carboxamide.
What is the SMILES notation for N-[4-[4-amino-7-(2-methylsulfanylethyl)pyrrolo[2,3-d]pyrimidin-5-yl]phenyl]-5-(4-fluorophenyl)-1-(oxan-4-ylmethyl)-4-oxopyridine-3-carboxamide?
The canonical SMILES for N-[4-[4-amino-7-(2-methylsulfanylethyl)pyrrolo[2,3-d]pyrimidin-5-yl]phenyl]-5-(4-fluorophenyl)-1-(oxan-4-ylmethyl)-4-oxopyridine-3-carboxamide is CSCCn1cc(-c2ccc(NC(=O)c3cn(CC4CCOCC4)cc(-c4ccc(F)cc4)c3=O)cc2)c2c(N)ncnc21.
What is the InChIKey of N-[4-[4-amino-7-(2-methylsulfanylethyl)pyrrolo[2,3-d]pyrimidin-5-yl]phenyl]-5-(4-fluorophenyl)-1-(oxan-4-ylmethyl)-4-oxopyridine-3-carboxamide?
The InChIKey is UJIPWJUSYUFPMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H33FN6O3S/c1-44-15-12-40-19-26(29-31(35)36-20-37-32(29)40)22-4-8-25(9-5-22)38-33(42)28-18-39(16-21-10-13-43-14-11-21)17-27(30(28)41)23-2-6-24(34)7-3-23/h2-9,17-21H,10-16H2,1H3,(H,38,42)(H2,35,36,37).
What are the key properties of N-[4-[4-amino-7-(2-methylsulfanylethyl)pyrrolo[2,3-d]pyrimidin-5-yl]phenyl]-5-(4-fluorophenyl)-1-(oxan-4-ylmethyl)-4-oxopyridine-3-carboxamide?
N-[4-[4-amino-7-(2-methylsulfanylethyl)pyrrolo[2,3-d]pyrimidin-5-yl]phenyl]-5-(4-fluorophenyl)-1-(oxan-4-ylmethyl)-4-oxopyridine-3-carboxamide has a molecular weight of 612.73 g/mol, XLogP of 5.69, 9 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[4-amino-7-(2-methylsulfanylethyl)pyrrolo[2,3-d]pyrimidin-5-yl]phenyl]-5-(4-fluorophenyl)-1-(oxan-4-ylmethyl)-4-oxopyridine-3-carboxamide is sourced from PubChem (CID 135198296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).