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

C23H19FN6O2 — CID 122316013

IUPAC3-fluoro-4-methoxy-N-[4-[[6-(pyridin-2-ylamino)pyrimidin-4-yl]amino]phenyl]benzamide
SMILESCOc1ccc(C(=O)Nc2ccc(Nc3cc(Nc4ccccn4)ncn3)cc2)cc1F
InChIInChI=1S/C23H19FN6O2/c1-32-19-10-5-15(12-18(19)24)23(31)29-17-8-6-16(7-9-17)28-21-13-22(27-14-26-21)30-20-4-2-3-11-25-20/h2-14H,1H3,(H,29,31)(H2,25,26,27,28,30)
InChIKeyRZLPXLVERXFQOB-UHFFFAOYSA-N
MW430.44 g/mol
LogP4.76
Rot. Bonds7

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

3-fluoro-4-methoxy-N-[4-[[6-(pyridin-2-ylamino)pyrimidin-4-yl]amino]phenyl]benzamide (PubChem CID 122316013) has the molecular formula C23H19FN6O2 and a molecular weight of 430.44 g/mol. Its IUPAC name is 3-fluoro-4-methoxy-N-[4-[[6-(pyridin-2-ylamino)pyrimidin-4-yl]amino]phenyl]benzamide.

Molecular Properties

Compound Name3-fluoro-4-methoxy-N-[4-[[6-(pyridin-2-ylamino)pyrimidin-4-yl]amino]phenyl]benzamide
PubChem CID122316013
Molecular FormulaC23H19FN6O2
Molecular Weight430.44 g/mol
Exact Mass430.16
IUPAC Name3-fluoro-4-methoxy-N-[4-[[6-(pyridin-2-ylamino)pyrimidin-4-yl]amino]phenyl]benzamide
SMILESCOc1ccc(C(=O)Nc2ccc(Nc3cc(Nc4ccccn4)ncn3)cc2)cc1F
InChIInChI=1S/C23H19FN6O2/c1-32-19-10-5-15(12-18(19)24)23(31)29-17-8-6-16(7-9-17)28-21-13-22(27-14-26-21)30-20-4-2-3-11-25-20/h2-14H,1H3,(H,29,31)(H2,25,26,27,28,30)
InChIKeyRZLPXLVERXFQOB-UHFFFAOYSA-N
XLogP4.76
TPSA101.06 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.44
LogP ≤ 54.76
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Related Compounds

3-fluoro-4-methoxy-N-[4-[[6-[(4-methyl-2-pyridinyl)amino]pyrimidin-4-yl]amino]phenyl]benzamide
CID 122316419
6-ethoxy-N-[4-[[6-(pyridin-2-ylamino)pyrimidin-4-yl]amino]phenyl]pyridine-3-carboxamide
CID 122316061
2,4-difluoro-N-[4-[[6-(pyridin-2-ylamino)pyrimidin-4-yl]amino]phenyl]benzamide
CID 122315819
1-(3,4-difluorophenyl)-3-[4-[[6-(pyridin-2-ylamino)pyrimidin-4-yl]amino]phenyl]urea
CID 122315905
2-chloro-N-[4-[[6-(pyridin-2-ylamino)pyrimidin-4-yl]amino]phenyl]benzamide
CID 122315780
2-methoxy-N-[4-[[2-methyl-6-(pyridin-2-ylamino)pyrimidin-4-yl]amino]phenyl]pyridine-4-carboxamide
CID 122317288
N-[4-[[6-(pyridin-2-ylamino)pyrimidin-4-yl]amino]phenyl]-4-thiophen-2-ylbenzamide
CID 122316024
3-fluoro-4-methoxy-N-quinolin-6-ylbenzamide
CID 78878548
N-(4-aminophenyl)-3-fluoro-4-methoxybenzamide
CID 55125214
1-(4-tert-butylphenyl)-3-[4-[[6-(pyridin-2-ylamino)pyrimidin-4-yl]amino]phenyl]urea
CID 122316135
4-tert-butyl-N-[4-[[2-methyl-6-(pyridin-2-ylamino)pyrimidin-4-yl]amino]phenyl]benzamide
CID 122316986
2-(4-fluorophenyl)-N-[4-[[6-(pyridin-2-ylamino)pyrimidin-4-yl]amino]phenyl]acetamide
CID 122315816

Frequently Asked Questions

What is the IUPAC name of 3-fluoro-4-methoxy-N-[4-[[6-(pyridin-2-ylamino)pyrimidin-4-yl]amino]phenyl]benzamide?
The IUPAC name of 3-fluoro-4-methoxy-N-[4-[[6-(pyridin-2-ylamino)pyrimidin-4-yl]amino]phenyl]benzamide (CID 122316013) is 3-fluoro-4-methoxy-N-[4-[[6-(pyridin-2-ylamino)pyrimidin-4-yl]amino]phenyl]benzamide.
What is the SMILES notation for 3-fluoro-4-methoxy-N-[4-[[6-(pyridin-2-ylamino)pyrimidin-4-yl]amino]phenyl]benzamide?
The canonical SMILES for 3-fluoro-4-methoxy-N-[4-[[6-(pyridin-2-ylamino)pyrimidin-4-yl]amino]phenyl]benzamide is COc1ccc(C(=O)Nc2ccc(Nc3cc(Nc4ccccn4)ncn3)cc2)cc1F.
What is the InChIKey of 3-fluoro-4-methoxy-N-[4-[[6-(pyridin-2-ylamino)pyrimidin-4-yl]amino]phenyl]benzamide?
The InChIKey is RZLPXLVERXFQOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19FN6O2/c1-32-19-10-5-15(12-18(19)24)23(31)29-17-8-6-16(7-9-17)28-21-13-22(27-14-26-21)30-20-4-2-3-11-25-20/h2-14H,1H3,(H,29,31)(H2,25,26,27,28,30).
What are the key properties of 3-fluoro-4-methoxy-N-[4-[[6-(pyridin-2-ylamino)pyrimidin-4-yl]amino]phenyl]benzamide?
3-fluoro-4-methoxy-N-[4-[[6-(pyridin-2-ylamino)pyrimidin-4-yl]amino]phenyl]benzamide has a molecular weight of 430.44 g/mol, XLogP of 4.76, 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-(pyridin-2-ylamino)pyrimidin-4-yl]amino]phenyl]benzamide is sourced from PubChem (CID 122316013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).