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

C25H23ClFN7O — CID 25264681

IUPAC4-[4-[[5-chloro-4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]-5-fluoro-2-methylphenyl]-N-methylbenzamide
SMILESCNC(=O)c1ccc(-c2cc(F)c(Nc3ncc(Cl)c(Nc4cc(C5CC5)[nH]n4)n3)cc2C)cc1
InChIInChI=1S/C25H23ClFN7O/c1-13-9-21(19(27)10-17(13)14-3-7-16(8-4-14)24(35)28-2)30-25-29-12-18(26)23(32-25)31-22-11-20(33-34-22)15-5-6-15/h3-4,7-12,15H,5-6H2,1-2H3,(H,28,35)(H3,29,30,31,32,33,34)
InChIKeyMLLXFXZNFOIDME-UHFFFAOYSA-N
MW491.96 g/mol
LogP5.69
Rot. Bonds7

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

4-[4-[[5-chloro-4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]-5-fluoro-2-methylphenyl]-N-methylbenzamide (PubChem CID 25264681) has the molecular formula C25H23ClFN7O and a molecular weight of 491.96 g/mol. Its IUPAC name is 4-[4-[[5-chloro-4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]-5-fluoro-2-methylphenyl]-N-methylbenzamide.

Molecular Properties

Compound Name4-[4-[[5-chloro-4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]-5-fluoro-2-methylphenyl]-N-methylbenzamide
PubChem CID25264681
Molecular FormulaC25H23ClFN7O
Molecular Weight491.96 g/mol
Exact Mass491.16
IUPAC Name4-[4-[[5-chloro-4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]-5-fluoro-2-methylphenyl]-N-methylbenzamide
SMILESCNC(=O)c1ccc(-c2cc(F)c(Nc3ncc(Cl)c(Nc4cc(C5CC5)[nH]n4)n3)cc2C)cc1
InChIInChI=1S/C25H23ClFN7O/c1-13-9-21(19(27)10-17(13)14-3-7-16(8-4-14)24(35)28-2)30-25-29-12-18(26)23(32-25)31-22-11-20(33-34-22)15-5-6-15/h3-4,7-12,15H,5-6H2,1-2H3,(H,28,35)(H3,29,30,31,32,33,34)
InChIKeyMLLXFXZNFOIDME-UHFFFAOYSA-N
XLogP5.69
TPSA107.62 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500491.96
LogP ≤ 55.69
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[4-[[5-chloro-4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]-5-fluoro-2-methylphenyl]-N-methylbenzamide?
The IUPAC name of 4-[4-[[5-chloro-4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]-5-fluoro-2-methylphenyl]-N-methylbenzamide (CID 25264681) is 4-[4-[[5-chloro-4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]-5-fluoro-2-methylphenyl]-N-methylbenzamide.
What is the SMILES notation for 4-[4-[[5-chloro-4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]-5-fluoro-2-methylphenyl]-N-methylbenzamide?
The canonical SMILES for 4-[4-[[5-chloro-4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]-5-fluoro-2-methylphenyl]-N-methylbenzamide is CNC(=O)c1ccc(-c2cc(F)c(Nc3ncc(Cl)c(Nc4cc(C5CC5)[nH]n4)n3)cc2C)cc1.
What is the InChIKey of 4-[4-[[5-chloro-4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]-5-fluoro-2-methylphenyl]-N-methylbenzamide?
The InChIKey is MLLXFXZNFOIDME-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23ClFN7O/c1-13-9-21(19(27)10-17(13)14-3-7-16(8-4-14)24(35)28-2)30-25-29-12-18(26)23(32-25)31-22-11-20(33-34-22)15-5-6-15/h3-4,7-12,15H,5-6H2,1-2H3,(H,28,35)(H3,29,30,31,32,33,34).
What are the key properties of 4-[4-[[5-chloro-4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]-5-fluoro-2-methylphenyl]-N-methylbenzamide?
4-[4-[[5-chloro-4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]-5-fluoro-2-methylphenyl]-N-methylbenzamide has a molecular weight of 491.96 g/mol, XLogP of 5.69, 7 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[[5-chloro-4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]-5-fluoro-2-methylphenyl]-N-methylbenzamide is sourced from PubChem (CID 25264681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).