1-[5-[4-(2-amino-4-pyridinyl)-2-methyl-1,3-thiazol-5-yl]-2,4-difluorophenyl]-3-(4-methylphenyl)urea

C23H19F2N5OS — CID 90326579

IUPAC1-[5-[4-(2-amino-4-pyridinyl)-2-methyl-1,3-thiazol-5-yl]-2,4-difluorophenyl]-3-(4-methylphenyl)urea
SMILESCc1ccc(NC(=O)Nc2cc(-c3sc(C)nc3-c3ccnc(N)c3)c(F)cc2F)cc1
InChIInChI=1S/C23H19F2N5OS/c1-12-3-5-15(6-4-12)29-23(31)30-19-10-16(17(24)11-18(19)25)22-21(28-13(2)32-22)14-7-8-27-20(26)9-14/h3-11H,1-2H3,(H2,26,27)(H2,29,30,31)
InChIKeyYBVHOMKLFDVTGR-UHFFFAOYSA-N
MW451.50 g/mol
LogP5.99
Rot. Bonds4

About 1-[5-[4-(2-amino-4-pyridinyl)-2-methyl-1,3-thiazol-5-yl]-2,4-difluorophenyl]-3-(4-methylphenyl)urea

1-[5-[4-(2-amino-4-pyridinyl)-2-methyl-1,3-thiazol-5-yl]-2,4-difluorophenyl]-3-(4-methylphenyl)urea (PubChem CID 90326579) has the molecular formula C23H19F2N5OS and a molecular weight of 451.50 g/mol. Its IUPAC name is 1-[5-[4-(2-amino-4-pyridinyl)-2-methyl-1,3-thiazol-5-yl]-2,4-difluorophenyl]-3-(4-methylphenyl)urea.

Molecular Properties

Compound Name1-[5-[4-(2-amino-4-pyridinyl)-2-methyl-1,3-thiazol-5-yl]-2,4-difluorophenyl]-3-(4-methylphenyl)urea
PubChem CID90326579
Molecular FormulaC23H19F2N5OS
Molecular Weight451.50 g/mol
Exact Mass451.13
IUPAC Name1-[5-[4-(2-amino-4-pyridinyl)-2-methyl-1,3-thiazol-5-yl]-2,4-difluorophenyl]-3-(4-methylphenyl)urea
SMILESCc1ccc(NC(=O)Nc2cc(-c3sc(C)nc3-c3ccnc(N)c3)c(F)cc2F)cc1
InChIInChI=1S/C23H19F2N5OS/c1-12-3-5-15(6-4-12)29-23(31)30-19-10-16(17(24)11-18(19)25)22-21(28-13(2)32-22)14-7-8-27-20(26)9-14/h3-11H,1-2H3,(H2,26,27)(H2,29,30,31)
InChIKeyYBVHOMKLFDVTGR-UHFFFAOYSA-N
XLogP5.99
TPSA92.93 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500451.50
LogP ≤ 55.99
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[5-[4-(2-amino-4-pyridinyl)-2-methyl-1,3-thiazol-5-yl]-2,4-difluorophenyl]-3-(4-methylphenyl)urea?
The IUPAC name of 1-[5-[4-(2-amino-4-pyridinyl)-2-methyl-1,3-thiazol-5-yl]-2,4-difluorophenyl]-3-(4-methylphenyl)urea (CID 90326579) is 1-[5-[4-(2-amino-4-pyridinyl)-2-methyl-1,3-thiazol-5-yl]-2,4-difluorophenyl]-3-(4-methylphenyl)urea.
What is the SMILES notation for 1-[5-[4-(2-amino-4-pyridinyl)-2-methyl-1,3-thiazol-5-yl]-2,4-difluorophenyl]-3-(4-methylphenyl)urea?
The canonical SMILES for 1-[5-[4-(2-amino-4-pyridinyl)-2-methyl-1,3-thiazol-5-yl]-2,4-difluorophenyl]-3-(4-methylphenyl)urea is Cc1ccc(NC(=O)Nc2cc(-c3sc(C)nc3-c3ccnc(N)c3)c(F)cc2F)cc1.
What is the InChIKey of 1-[5-[4-(2-amino-4-pyridinyl)-2-methyl-1,3-thiazol-5-yl]-2,4-difluorophenyl]-3-(4-methylphenyl)urea?
The InChIKey is YBVHOMKLFDVTGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19F2N5OS/c1-12-3-5-15(6-4-12)29-23(31)30-19-10-16(17(24)11-18(19)25)22-21(28-13(2)32-22)14-7-8-27-20(26)9-14/h3-11H,1-2H3,(H2,26,27)(H2,29,30,31).
What are the key properties of 1-[5-[4-(2-amino-4-pyridinyl)-2-methyl-1,3-thiazol-5-yl]-2,4-difluorophenyl]-3-(4-methylphenyl)urea?
1-[5-[4-(2-amino-4-pyridinyl)-2-methyl-1,3-thiazol-5-yl]-2,4-difluorophenyl]-3-(4-methylphenyl)urea has a molecular weight of 451.50 g/mol, XLogP of 5.99, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-[4-(2-amino-4-pyridinyl)-2-methyl-1,3-thiazol-5-yl]-2,4-difluorophenyl]-3-(4-methylphenyl)urea is sourced from PubChem (CID 90326579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).