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

C31H28F2N6O3 — CID 135198273

IUPACN-[4-(4-amino-7-methylpyrrolo[2,3-d]pyrimidin-5-yl)-3-fluorophenyl]-5-(4-fluorophenyl)-1-(oxan-4-ylmethyl)-4-oxopyridine-3-carboxamide
SMILESCn1cc(-c2ccc(NC(=O)c3cn(CC4CCOCC4)cc(-c4ccc(F)cc4)c3=O)cc2F)c2c(N)ncnc21
InChIInChI=1S/C31H28F2N6O3/c1-38-14-24(27-29(34)35-17-36-30(27)38)22-7-6-21(12-26(22)33)37-31(41)25-16-39(13-18-8-10-42-11-9-18)15-23(28(25)40)19-2-4-20(32)5-3-19/h2-7,12,14-18H,8-11,13H2,1H3,(H,37,41)(H2,34,35,36)
InChIKeyMGUCSMZMGMTIOE-UHFFFAOYSA-N
MW570.60 g/mol
LogP5.00
Rot. Bonds6

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

N-[4-(4-amino-7-methylpyrrolo[2,3-d]pyrimidin-5-yl)-3-fluorophenyl]-5-(4-fluorophenyl)-1-(oxan-4-ylmethyl)-4-oxopyridine-3-carboxamide (PubChem CID 135198273) has the molecular formula C31H28F2N6O3 and a molecular weight of 570.60 g/mol. Its IUPAC name is N-[4-(4-amino-7-methylpyrrolo[2,3-d]pyrimidin-5-yl)-3-fluorophenyl]-5-(4-fluorophenyl)-1-(oxan-4-ylmethyl)-4-oxopyridine-3-carboxamide.

Molecular Properties

Compound NameN-[4-(4-amino-7-methylpyrrolo[2,3-d]pyrimidin-5-yl)-3-fluorophenyl]-5-(4-fluorophenyl)-1-(oxan-4-ylmethyl)-4-oxopyridine-3-carboxamide
PubChem CID135198273
Molecular FormulaC31H28F2N6O3
Molecular Weight570.60 g/mol
Exact Mass570.22
IUPAC NameN-[4-(4-amino-7-methylpyrrolo[2,3-d]pyrimidin-5-yl)-3-fluorophenyl]-5-(4-fluorophenyl)-1-(oxan-4-ylmethyl)-4-oxopyridine-3-carboxamide
SMILESCn1cc(-c2ccc(NC(=O)c3cn(CC4CCOCC4)cc(-c4ccc(F)cc4)c3=O)cc2F)c2c(N)ncnc21
InChIInChI=1S/C31H28F2N6O3/c1-38-14-24(27-29(34)35-17-36-30(27)38)22-7-6-21(12-26(22)33)37-31(41)25-16-39(13-18-8-10-42-11-9-18)15-23(28(25)40)19-2-4-20(32)5-3-19/h2-7,12,14-18H,8-11,13H2,1H3,(H,37,41)(H2,34,35,36)
InChIKeyMGUCSMZMGMTIOE-UHFFFAOYSA-N
XLogP5.00
TPSA117.06 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500570.60
LogP ≤ 55.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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

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Related Compounds

N-(2-(Dimethylamino)ethyl)-N-methyl-4-(((4-(4-morpholin-4-yl-7-(2,2,2-trifluoroethyl)-7H-pyrrolo(2,3-d)pyrimidin-2-yl)phenyl)carbamoyl)amino)benzamide
CID 44599690
N-{4-[4-Amino-7-(Propan-2-Yl)-7h-Pyrrolo[2,3-D]pyrimidine-5-Carbonyl]pyridin-2-Yl}-N'-(2,4-Difluorophenyl)urea
CID 68904737
1-(5-(4-Amino-7-methyl-7H-pyrrolo[2,3-d]pyrimidin-5-yl)indolin-1-yl)-2-(3-fluorophenyl)ethan-1-one
CID 53467178
5-{1-[(2-fluorophenyl)acetyl]-2,3-dihydro-1H-indol-5-yl}-7-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-amine
CID 53467824
5-{1-[(2,5-difluorophenyl)acetyl]-2,3-dihydro-1H-indol-5-yl}-7-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-amine
CID 53468254
Perk-IN-2
CID 66561090
1-[3-(4-Amino-7-cyclopentylpyrrolo[2,3-d]pyrimidine-5-carbonyl)phenyl]-3-(2-fluoro-5-methylphenyl)urea
CID 67219570
Axl-IN-8
CID 135198081
N-[4-(4-amino-7-methylpyrrolo[2,3-d]pyrimidin-5-yl)-2-fluorophenyl]-5-(4-fluorophenyl)-1-(oxan-4-ylmethyl)-4-oxopyridine-3-carboxamide
CID 135198085
N-[4-(4-amino-7H-pyrrolo[2,3-d]pyrimidin-5-yl)phenyl]-5-(4-fluorophenyl)-1-(oxan-4-ylmethyl)-4-oxopyridine-3-carboxamide
CID 135198087
N-[4-(4-amino-7-methylpyrrolo[2,3-d]pyrimidin-5-yl)phenyl]-5-(4-chlorophenyl)-1-(oxan-4-ylmethyl)-4-oxopyridine-3-carboxamide
CID 135198106
N-[4-(4-amino-7-methylpyrrolo[2,3-d]pyrimidin-5-yl)phenyl]-1-(oxan-4-ylmethyl)-4-oxo-5-phenylpyridine-3-carboxamide
CID 135198107

Frequently Asked Questions

What is the IUPAC name of N-[4-(4-amino-7-methylpyrrolo[2,3-d]pyrimidin-5-yl)-3-fluorophenyl]-5-(4-fluorophenyl)-1-(oxan-4-ylmethyl)-4-oxopyridine-3-carboxamide?
The IUPAC name of N-[4-(4-amino-7-methylpyrrolo[2,3-d]pyrimidin-5-yl)-3-fluorophenyl]-5-(4-fluorophenyl)-1-(oxan-4-ylmethyl)-4-oxopyridine-3-carboxamide (CID 135198273) is N-[4-(4-amino-7-methylpyrrolo[2,3-d]pyrimidin-5-yl)-3-fluorophenyl]-5-(4-fluorophenyl)-1-(oxan-4-ylmethyl)-4-oxopyridine-3-carboxamide.
What is the SMILES notation for N-[4-(4-amino-7-methylpyrrolo[2,3-d]pyrimidin-5-yl)-3-fluorophenyl]-5-(4-fluorophenyl)-1-(oxan-4-ylmethyl)-4-oxopyridine-3-carboxamide?
The canonical SMILES for N-[4-(4-amino-7-methylpyrrolo[2,3-d]pyrimidin-5-yl)-3-fluorophenyl]-5-(4-fluorophenyl)-1-(oxan-4-ylmethyl)-4-oxopyridine-3-carboxamide is Cn1cc(-c2ccc(NC(=O)c3cn(CC4CCOCC4)cc(-c4ccc(F)cc4)c3=O)cc2F)c2c(N)ncnc21.
What is the InChIKey of N-[4-(4-amino-7-methylpyrrolo[2,3-d]pyrimidin-5-yl)-3-fluorophenyl]-5-(4-fluorophenyl)-1-(oxan-4-ylmethyl)-4-oxopyridine-3-carboxamide?
The InChIKey is MGUCSMZMGMTIOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H28F2N6O3/c1-38-14-24(27-29(34)35-17-36-30(27)38)22-7-6-21(12-26(22)33)37-31(41)25-16-39(13-18-8-10-42-11-9-18)15-23(28(25)40)19-2-4-20(32)5-3-19/h2-7,12,14-18H,8-11,13H2,1H3,(H,37,41)(H2,34,35,36).
What are the key properties of N-[4-(4-amino-7-methylpyrrolo[2,3-d]pyrimidin-5-yl)-3-fluorophenyl]-5-(4-fluorophenyl)-1-(oxan-4-ylmethyl)-4-oxopyridine-3-carboxamide?
N-[4-(4-amino-7-methylpyrrolo[2,3-d]pyrimidin-5-yl)-3-fluorophenyl]-5-(4-fluorophenyl)-1-(oxan-4-ylmethyl)-4-oxopyridine-3-carboxamide has a molecular weight of 570.60 g/mol, XLogP of 5.00, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(4-amino-7-methylpyrrolo[2,3-d]pyrimidin-5-yl)-3-fluorophenyl]-5-(4-fluorophenyl)-1-(oxan-4-ylmethyl)-4-oxopyridine-3-carboxamide is sourced from PubChem (CID 135198273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).