1-(3-fluorophenyl)-3-[4-[[6-[(4-methyl-2-pyridinyl)amino]pyrimidin-4-yl]amino]phenyl]urea

C23H20FN7O — CID 122316253

IUPAC1-(3-fluorophenyl)-3-[4-[[6-[(4-methyl-2-pyridinyl)amino]pyrimidin-4-yl]amino]phenyl]urea
SMILESCc1ccnc(Nc2cc(Nc3ccc(NC(=O)Nc4cccc(F)c4)cc3)ncn2)c1
InChIInChI=1S/C23H20FN7O/c1-15-9-10-25-20(11-15)31-22-13-21(26-14-27-22)28-17-5-7-18(8-6-17)29-23(32)30-19-4-2-3-16(24)12-19/h2-14H,1H3,(H2,29,30,32)(H2,25,26,27,28,31)
InChIKeyGNYBDSOWYRFGBT-UHFFFAOYSA-N
MW429.46 g/mol
LogP5.45
Rot. Bonds6

About 1-(3-fluorophenyl)-3-[4-[[6-[(4-methyl-2-pyridinyl)amino]pyrimidin-4-yl]amino]phenyl]urea

1-(3-fluorophenyl)-3-[4-[[6-[(4-methyl-2-pyridinyl)amino]pyrimidin-4-yl]amino]phenyl]urea (PubChem CID 122316253) has the molecular formula C23H20FN7O and a molecular weight of 429.46 g/mol. Its IUPAC name is 1-(3-fluorophenyl)-3-[4-[[6-[(4-methyl-2-pyridinyl)amino]pyrimidin-4-yl]amino]phenyl]urea.

Molecular Properties

Compound Name1-(3-fluorophenyl)-3-[4-[[6-[(4-methyl-2-pyridinyl)amino]pyrimidin-4-yl]amino]phenyl]urea
PubChem CID122316253
Molecular FormulaC23H20FN7O
Molecular Weight429.46 g/mol
Exact Mass429.17
IUPAC Name1-(3-fluorophenyl)-3-[4-[[6-[(4-methyl-2-pyridinyl)amino]pyrimidin-4-yl]amino]phenyl]urea
SMILESCc1ccnc(Nc2cc(Nc3ccc(NC(=O)Nc4cccc(F)c4)cc3)ncn2)c1
InChIInChI=1S/C23H20FN7O/c1-15-9-10-25-20(11-15)31-22-13-21(26-14-27-22)28-17-5-7-18(8-6-17)29-23(32)30-19-4-2-3-16(24)12-19/h2-14H,1H3,(H2,29,30,32)(H2,25,26,27,28,31)
InChIKeyGNYBDSOWYRFGBT-UHFFFAOYSA-N
XLogP5.45
TPSA103.86 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500429.46
LogP ≤ 55.45
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Related Compounds

1-(4-chlorophenyl)-3-[4-[[6-[(4-methyl-2-pyridinyl)amino]pyrimidin-4-yl]amino]phenyl]urea
CID 122316239
1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-[4-[[6-[(4-methyl-2-pyridinyl)amino]pyrimidin-4-yl]amino]phenyl]urea
CID 122316268
1-(2-chloro-4-methylphenyl)-3-[4-[[6-[(4-methyl-2-pyridinyl)amino]pyrimidin-4-yl]amino]phenyl]urea
CID 122316271
3-fluoro-N-[4-[[6-[(4-methyl-2-pyridinyl)amino]pyrimidin-4-yl]amino]phenyl]pyridine-4-carboxamide
CID 122316488
3,3,3-trifluoro-N-[4-[[6-[(4-methyl-2-pyridinyl)amino]pyrimidin-4-yl]amino]phenyl]propanamide
CID 122316462
1-(3-fluorophenyl)-3-[4-[(6-imidazol-1-ylpyrimidin-4-yl)amino]phenyl]urea;hydrochloride
CID 154828685
1-(3,4-difluorophenyl)-3-[4-[[6-(pyridin-2-ylamino)pyrimidin-4-yl]amino]phenyl]urea
CID 122315905
2,5-dimethyl-N-[4-[[6-[(4-methyl-2-pyridinyl)amino]pyrimidin-4-yl]amino]phenyl]benzamide
CID 122316210
N-[4-[[6-[(4-methyl-2-pyridinyl)amino]pyrimidin-4-yl]amino]phenyl]-2-(trifluoromethyl)benzamide
CID 122316192
1-(1,3-benzodioxol-5-yl)-3-[4-[[2-methyl-6-[(4-methyl-2-pyridinyl)amino]pyrimidin-4-yl]amino]phenyl]urea
CID 122316653
1-[2-[[6-[(4-methyl-2-pyridinyl)amino]pyrimidin-4-yl]amino]ethyl]-3-[3-(trifluoromethyl)phenyl]urea
CID 122314584
1-[4-[[2-methyl-6-[(4-methyl-2-pyridinyl)amino]pyrimidin-4-yl]amino]phenyl]-3-[2-(trifluoromethyl)phenyl]urea
CID 122316949

Frequently Asked Questions

What is the IUPAC name of 1-(3-fluorophenyl)-3-[4-[[6-[(4-methyl-2-pyridinyl)amino]pyrimidin-4-yl]amino]phenyl]urea?
The IUPAC name of 1-(3-fluorophenyl)-3-[4-[[6-[(4-methyl-2-pyridinyl)amino]pyrimidin-4-yl]amino]phenyl]urea (CID 122316253) is 1-(3-fluorophenyl)-3-[4-[[6-[(4-methyl-2-pyridinyl)amino]pyrimidin-4-yl]amino]phenyl]urea.
What is the SMILES notation for 1-(3-fluorophenyl)-3-[4-[[6-[(4-methyl-2-pyridinyl)amino]pyrimidin-4-yl]amino]phenyl]urea?
The canonical SMILES for 1-(3-fluorophenyl)-3-[4-[[6-[(4-methyl-2-pyridinyl)amino]pyrimidin-4-yl]amino]phenyl]urea is Cc1ccnc(Nc2cc(Nc3ccc(NC(=O)Nc4cccc(F)c4)cc3)ncn2)c1.
What is the InChIKey of 1-(3-fluorophenyl)-3-[4-[[6-[(4-methyl-2-pyridinyl)amino]pyrimidin-4-yl]amino]phenyl]urea?
The InChIKey is GNYBDSOWYRFGBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20FN7O/c1-15-9-10-25-20(11-15)31-22-13-21(26-14-27-22)28-17-5-7-18(8-6-17)29-23(32)30-19-4-2-3-16(24)12-19/h2-14H,1H3,(H2,29,30,32)(H2,25,26,27,28,31).
What are the key properties of 1-(3-fluorophenyl)-3-[4-[[6-[(4-methyl-2-pyridinyl)amino]pyrimidin-4-yl]amino]phenyl]urea?
1-(3-fluorophenyl)-3-[4-[[6-[(4-methyl-2-pyridinyl)amino]pyrimidin-4-yl]amino]phenyl]urea has a molecular weight of 429.46 g/mol, XLogP of 5.45, 6 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-fluorophenyl)-3-[4-[[6-[(4-methyl-2-pyridinyl)amino]pyrimidin-4-yl]amino]phenyl]urea is sourced from PubChem (CID 122316253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).