3-fluoro-4-methoxy-N-[4-[[6-[(4-methyl-2-pyridinyl)amino]pyrimidin-4-yl]amino]phenyl]benzamide

C24H21FN6O2 — CID 122316419

IUPAC3-fluoro-4-methoxy-N-[4-[[6-[(4-methyl-2-pyridinyl)amino]pyrimidin-4-yl]amino]phenyl]benzamide
SMILESCOc1ccc(C(=O)Nc2ccc(Nc3cc(Nc4cc(C)ccn4)ncn3)cc2)cc1F
InChIInChI=1S/C24H21FN6O2/c1-15-9-10-26-21(11-15)31-23-13-22(27-14-28-23)29-17-4-6-18(7-5-17)30-24(32)16-3-8-20(33-2)19(25)12-16/h3-14H,1-2H3,(H,30,32)(H2,26,27,28,29,31)
InChIKeyXBNNXBWDLALTFT-UHFFFAOYSA-N
MW444.47 g/mol
LogP5.07
Rot. Bonds7

About 3-fluoro-4-methoxy-N-[4-[[6-[(4-methyl-2-pyridinyl)amino]pyrimidin-4-yl]amino]phenyl]benzamide

3-fluoro-4-methoxy-N-[4-[[6-[(4-methyl-2-pyridinyl)amino]pyrimidin-4-yl]amino]phenyl]benzamide (PubChem CID 122316419) has the molecular formula C24H21FN6O2 and a molecular weight of 444.47 g/mol. Its IUPAC name is 3-fluoro-4-methoxy-N-[4-[[6-[(4-methyl-2-pyridinyl)amino]pyrimidin-4-yl]amino]phenyl]benzamide.

Molecular Properties

Compound Name3-fluoro-4-methoxy-N-[4-[[6-[(4-methyl-2-pyridinyl)amino]pyrimidin-4-yl]amino]phenyl]benzamide
PubChem CID122316419
Molecular FormulaC24H21FN6O2
Molecular Weight444.47 g/mol
Exact Mass444.17
IUPAC Name3-fluoro-4-methoxy-N-[4-[[6-[(4-methyl-2-pyridinyl)amino]pyrimidin-4-yl]amino]phenyl]benzamide
SMILESCOc1ccc(C(=O)Nc2ccc(Nc3cc(Nc4cc(C)ccn4)ncn3)cc2)cc1F
InChIInChI=1S/C24H21FN6O2/c1-15-9-10-26-21(11-15)31-23-13-22(27-14-28-23)29-17-4-6-18(7-5-17)30-24(32)16-3-8-20(33-2)19(25)12-16/h3-14H,1-2H3,(H,30,32)(H2,26,27,28,29,31)
InChIKeyXBNNXBWDLALTFT-UHFFFAOYSA-N
XLogP5.07
TPSA101.06 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500444.47
LogP ≤ 55.07
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze 3-fluoro-4-methoxy-N-[4-[[6-[(4-methyl-2-pyridinyl)amino]pyrimidin-4-yl]amino]phenyl]benzamide with MolForge

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Related Compounds

3-fluoro-4-methoxy-N-[4-[[6-(pyridin-2-ylamino)pyrimidin-4-yl]amino]phenyl]benzamide
CID 122316013
3,4-difluoro-N-[4-[[2-methyl-6-[(4-methyl-2-pyridinyl)amino]pyrimidin-4-yl]amino]phenyl]benzamide
CID 122316726
3-fluoro-N-[4-[[6-[(4-methyl-2-pyridinyl)amino]pyrimidin-4-yl]amino]phenyl]pyridine-4-carboxamide
CID 122316488
6-ethoxy-N-[4-[[6-[(4-methyl-2-pyridinyl)amino]pyrimidin-4-yl]amino]phenyl]pyridine-3-carboxamide
CID 122316467
7-methoxy-N-[4-[[6-[(4-methyl-2-pyridinyl)amino]pyrimidin-4-yl]amino]phenyl]-1-benzofuran-2-carboxamide
CID 122316335
N-[4-[[2-methyl-6-[(4-methyl-2-pyridinyl)amino]pyrimidin-4-yl]amino]phenyl]-4-methylsulfanylbenzamide
CID 122316843
2,5-dimethyl-N-[4-[[6-[(4-methyl-2-pyridinyl)amino]pyrimidin-4-yl]amino]phenyl]benzamide
CID 122316210
1-(4-chlorophenyl)-3-[4-[[6-[(4-methyl-2-pyridinyl)amino]pyrimidin-4-yl]amino]phenyl]urea
CID 122316239
N-(3-chloro-4-fluorophenyl)-2-(2-methoxy-5-methylanilino)pyridine-4-carboxamide
CID 109177730
2-(5-chloro-2-methoxyanilino)-N-(4-methylphenyl)pyridine-4-carboxamide
CID 109176285
5-fluoro-2-methoxy-N-[4-[[6-[(4-methyl-2-pyridinyl)amino]pyrimidin-4-yl]amino]phenyl]benzenesulfonamide
CID 122316490
N-(4-aminophenyl)-3-fluoro-4-methoxybenzamide
CID 55125214

Frequently Asked Questions

What is the IUPAC name of 3-fluoro-4-methoxy-N-[4-[[6-[(4-methyl-2-pyridinyl)amino]pyrimidin-4-yl]amino]phenyl]benzamide?
The IUPAC name of 3-fluoro-4-methoxy-N-[4-[[6-[(4-methyl-2-pyridinyl)amino]pyrimidin-4-yl]amino]phenyl]benzamide (CID 122316419) is 3-fluoro-4-methoxy-N-[4-[[6-[(4-methyl-2-pyridinyl)amino]pyrimidin-4-yl]amino]phenyl]benzamide.
What is the SMILES notation for 3-fluoro-4-methoxy-N-[4-[[6-[(4-methyl-2-pyridinyl)amino]pyrimidin-4-yl]amino]phenyl]benzamide?
The canonical SMILES for 3-fluoro-4-methoxy-N-[4-[[6-[(4-methyl-2-pyridinyl)amino]pyrimidin-4-yl]amino]phenyl]benzamide is COc1ccc(C(=O)Nc2ccc(Nc3cc(Nc4cc(C)ccn4)ncn3)cc2)cc1F.
What is the InChIKey of 3-fluoro-4-methoxy-N-[4-[[6-[(4-methyl-2-pyridinyl)amino]pyrimidin-4-yl]amino]phenyl]benzamide?
The InChIKey is XBNNXBWDLALTFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21FN6O2/c1-15-9-10-26-21(11-15)31-23-13-22(27-14-28-23)29-17-4-6-18(7-5-17)30-24(32)16-3-8-20(33-2)19(25)12-16/h3-14H,1-2H3,(H,30,32)(H2,26,27,28,29,31).
What are the key properties of 3-fluoro-4-methoxy-N-[4-[[6-[(4-methyl-2-pyridinyl)amino]pyrimidin-4-yl]amino]phenyl]benzamide?
3-fluoro-4-methoxy-N-[4-[[6-[(4-methyl-2-pyridinyl)amino]pyrimidin-4-yl]amino]phenyl]benzamide has a molecular weight of 444.47 g/mol, XLogP of 5.07, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-4-methoxy-N-[4-[[6-[(4-methyl-2-pyridinyl)amino]pyrimidin-4-yl]amino]phenyl]benzamide is sourced from PubChem (CID 122316419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).