1-(3,4-difluorophenyl)-3-[4-[[6-(pyridin-2-ylamino)pyrimidin-4-yl]amino]phenyl]urea

C22H17F2N7O — CID 122315905

IUPAC1-(3,4-difluorophenyl)-3-[4-[[6-(pyridin-2-ylamino)pyrimidin-4-yl]amino]phenyl]urea
SMILESO=C(Nc1ccc(Nc2cc(Nc3ccccn3)ncn2)cc1)Nc1ccc(F)c(F)c1
InChIInChI=1S/C22H17F2N7O/c23-17-9-8-16(11-18(17)24)30-22(32)29-15-6-4-14(5-7-15)28-20-12-21(27-13-26-20)31-19-3-1-2-10-25-19/h1-13H,(H2,29,30,32)(H2,25,26,27,28,31)
InChIKeyPVFPWBASYQTYDK-UHFFFAOYSA-N
MW433.42 g/mol
LogP5.28
Rot. Bonds6

About 1-(3,4-difluorophenyl)-3-[4-[[6-(pyridin-2-ylamino)pyrimidin-4-yl]amino]phenyl]urea

1-(3,4-difluorophenyl)-3-[4-[[6-(pyridin-2-ylamino)pyrimidin-4-yl]amino]phenyl]urea (PubChem CID 122315905) has the molecular formula C22H17F2N7O and a molecular weight of 433.42 g/mol. Its IUPAC name is 1-(3,4-difluorophenyl)-3-[4-[[6-(pyridin-2-ylamino)pyrimidin-4-yl]amino]phenyl]urea.

Molecular Properties

Compound Name1-(3,4-difluorophenyl)-3-[4-[[6-(pyridin-2-ylamino)pyrimidin-4-yl]amino]phenyl]urea
PubChem CID122315905
Molecular FormulaC22H17F2N7O
Molecular Weight433.42 g/mol
Exact Mass433.15
IUPAC Name1-(3,4-difluorophenyl)-3-[4-[[6-(pyridin-2-ylamino)pyrimidin-4-yl]amino]phenyl]urea
SMILESO=C(Nc1ccc(Nc2cc(Nc3ccccn3)ncn2)cc1)Nc1ccc(F)c(F)c1
InChIInChI=1S/C22H17F2N7O/c23-17-9-8-16(11-18(17)24)30-22(32)29-15-6-4-14(5-7-15)28-20-12-21(27-13-26-20)31-19-3-1-2-10-25-19/h1-13H,(H2,29,30,32)(H2,25,26,27,28,31)
InChIKeyPVFPWBASYQTYDK-UHFFFAOYSA-N
XLogP5.28
TPSA103.86 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500433.42
LogP ≤ 55.28
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Analyze 1-(3,4-difluorophenyl)-3-[4-[[6-(pyridin-2-ylamino)pyrimidin-4-yl]amino]phenyl]urea with MolForge

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Related Compounds

1-(4-tert-butylphenyl)-3-[4-[[6-(pyridin-2-ylamino)pyrimidin-4-yl]amino]phenyl]urea
CID 122316135
1-[4-[[6-(pyridin-2-ylamino)pyrimidin-4-yl]amino]phenyl]-3-[4-(trifluoromethylsulfanyl)phenyl]urea
CID 122315913
2,4-difluoro-N-[4-[[6-(pyridin-2-ylamino)pyrimidin-4-yl]amino]phenyl]benzamide
CID 122315819
2-(4-chlorophenyl)-N-[4-[[6-(pyridin-2-ylamino)pyrimidin-4-yl]amino]phenyl]acetamide
CID 122315807
2-(4-fluorophenyl)-N-[4-[[6-(pyridin-2-ylamino)pyrimidin-4-yl]amino]phenyl]acetamide
CID 122315816
1-(4-chlorophenyl)-3-[3-(pyridin-2-ylamino)phenyl]urea
CID 162652713
N-[4-[[6-(pyridin-2-ylamino)pyrimidin-4-yl]amino]phenyl]cyclopropanecarboxamide
CID 122315829
2-chloro-N-[4-[[6-(pyridin-2-ylamino)pyrimidin-4-yl]amino]phenyl]benzamide
CID 122315780
6-N-phenyl-4-N-pyridin-2-ylpyrimidine-4,6-diamine
CID 117085780
3-fluoro-4-methoxy-N-[4-[[6-(pyridin-2-ylamino)pyrimidin-4-yl]amino]phenyl]benzamide
CID 122316013
1-(3-fluorophenyl)-3-[4-[[6-[(4-methyl-2-pyridinyl)amino]pyrimidin-4-yl]amino]phenyl]urea
CID 122316253
1-(4-chlorophenyl)-3-[4-[[6-[(4-methyl-2-pyridinyl)amino]pyrimidin-4-yl]amino]phenyl]urea
CID 122316239

Frequently Asked Questions

What is the IUPAC name of 1-(3,4-difluorophenyl)-3-[4-[[6-(pyridin-2-ylamino)pyrimidin-4-yl]amino]phenyl]urea?
The IUPAC name of 1-(3,4-difluorophenyl)-3-[4-[[6-(pyridin-2-ylamino)pyrimidin-4-yl]amino]phenyl]urea (CID 122315905) is 1-(3,4-difluorophenyl)-3-[4-[[6-(pyridin-2-ylamino)pyrimidin-4-yl]amino]phenyl]urea.
What is the SMILES notation for 1-(3,4-difluorophenyl)-3-[4-[[6-(pyridin-2-ylamino)pyrimidin-4-yl]amino]phenyl]urea?
The canonical SMILES for 1-(3,4-difluorophenyl)-3-[4-[[6-(pyridin-2-ylamino)pyrimidin-4-yl]amino]phenyl]urea is O=C(Nc1ccc(Nc2cc(Nc3ccccn3)ncn2)cc1)Nc1ccc(F)c(F)c1.
What is the InChIKey of 1-(3,4-difluorophenyl)-3-[4-[[6-(pyridin-2-ylamino)pyrimidin-4-yl]amino]phenyl]urea?
The InChIKey is PVFPWBASYQTYDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17F2N7O/c23-17-9-8-16(11-18(17)24)30-22(32)29-15-6-4-14(5-7-15)28-20-12-21(27-13-26-20)31-19-3-1-2-10-25-19/h1-13H,(H2,29,30,32)(H2,25,26,27,28,31).
What are the key properties of 1-(3,4-difluorophenyl)-3-[4-[[6-(pyridin-2-ylamino)pyrimidin-4-yl]amino]phenyl]urea?
1-(3,4-difluorophenyl)-3-[4-[[6-(pyridin-2-ylamino)pyrimidin-4-yl]amino]phenyl]urea has a molecular weight of 433.42 g/mol, XLogP of 5.28, 6 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,4-difluorophenyl)-3-[4-[[6-(pyridin-2-ylamino)pyrimidin-4-yl]amino]phenyl]urea is sourced from PubChem (CID 122315905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).