3-[4-[[5-chloro-4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]-5-fluoro-2-methylphenyl]-N-methylbenzamide

C23H21ClFN7O — CID 25263886

IUPAC3-[4-[[5-chloro-4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]-5-fluoro-2-methylphenyl]-N-methylbenzamide
SMILESCNC(=O)c1cccc(-c2cc(F)c(Nc3ncc(Cl)c(Nc4cc(C)[nH]n4)n3)cc2C)c1
InChIInChI=1S/C23H21ClFN7O/c1-12-7-19(18(25)10-16(12)14-5-4-6-15(9-14)22(33)26-3)28-23-27-11-17(24)21(30-23)29-20-8-13(2)31-32-20/h4-11H,1-3H3,(H,26,33)(H3,27,28,29,30,31,32)
InChIKeyCBYXCPBDHKKOGN-UHFFFAOYSA-N
MW465.92 g/mol
LogP5.12
Rot. Bonds6

About 3-[4-[[5-chloro-4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]-5-fluoro-2-methylphenyl]-N-methylbenzamide

3-[4-[[5-chloro-4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]-5-fluoro-2-methylphenyl]-N-methylbenzamide (PubChem CID 25263886) has the molecular formula C23H21ClFN7O and a molecular weight of 465.92 g/mol. Its IUPAC name is 3-[4-[[5-chloro-4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]-5-fluoro-2-methylphenyl]-N-methylbenzamide.

Molecular Properties

Compound Name3-[4-[[5-chloro-4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]-5-fluoro-2-methylphenyl]-N-methylbenzamide
PubChem CID25263886
Molecular FormulaC23H21ClFN7O
Molecular Weight465.92 g/mol
Exact Mass465.15
IUPAC Name3-[4-[[5-chloro-4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]-5-fluoro-2-methylphenyl]-N-methylbenzamide
SMILESCNC(=O)c1cccc(-c2cc(F)c(Nc3ncc(Cl)c(Nc4cc(C)[nH]n4)n3)cc2C)c1
InChIInChI=1S/C23H21ClFN7O/c1-12-7-19(18(25)10-16(12)14-5-4-6-15(9-14)22(33)26-3)28-23-27-11-17(24)21(30-23)29-20-8-13(2)31-32-20/h4-11H,1-3H3,(H,26,33)(H3,27,28,29,30,31,32)
InChIKeyCBYXCPBDHKKOGN-UHFFFAOYSA-N
XLogP5.12
TPSA107.62 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500465.92
LogP ≤ 55.12
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[4-[[5-chloro-4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]-5-fluoro-2-methylphenyl]-N-methylbenzamide?
The IUPAC name of 3-[4-[[5-chloro-4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]-5-fluoro-2-methylphenyl]-N-methylbenzamide (CID 25263886) is 3-[4-[[5-chloro-4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]-5-fluoro-2-methylphenyl]-N-methylbenzamide.
What is the SMILES notation for 3-[4-[[5-chloro-4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]-5-fluoro-2-methylphenyl]-N-methylbenzamide?
The canonical SMILES for 3-[4-[[5-chloro-4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]-5-fluoro-2-methylphenyl]-N-methylbenzamide is CNC(=O)c1cccc(-c2cc(F)c(Nc3ncc(Cl)c(Nc4cc(C)[nH]n4)n3)cc2C)c1.
What is the InChIKey of 3-[4-[[5-chloro-4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]-5-fluoro-2-methylphenyl]-N-methylbenzamide?
The InChIKey is CBYXCPBDHKKOGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21ClFN7O/c1-12-7-19(18(25)10-16(12)14-5-4-6-15(9-14)22(33)26-3)28-23-27-11-17(24)21(30-23)29-20-8-13(2)31-32-20/h4-11H,1-3H3,(H,26,33)(H3,27,28,29,30,31,32).
What are the key properties of 3-[4-[[5-chloro-4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]-5-fluoro-2-methylphenyl]-N-methylbenzamide?
3-[4-[[5-chloro-4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]-5-fluoro-2-methylphenyl]-N-methylbenzamide has a molecular weight of 465.92 g/mol, XLogP of 5.12, 6 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[[5-chloro-4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]-5-fluoro-2-methylphenyl]-N-methylbenzamide is sourced from PubChem (CID 25263886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).