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

C24H23ClFN7O — CID 25264831

IUPACN-[[4-[4-[[5-chloro-4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]-5-fluoro-2-methylphenyl]phenyl]methyl]acetamide
SMILESCC(=O)NCc1ccc(-c2cc(F)c(Nc3ncc(Cl)c(Nc4cc(C)[nH]n4)n3)cc2C)cc1
InChIInChI=1S/C24H23ClFN7O/c1-13-8-21(20(26)10-18(13)17-6-4-16(5-7-17)11-27-15(3)34)29-24-28-12-19(25)23(31-24)30-22-9-14(2)32-33-22/h4-10,12H,11H2,1-3H3,(H,27,34)(H3,28,29,30,31,32,33)
InChIKeyITYBKGXTRGDQKS-UHFFFAOYSA-N
MW479.95 g/mol
LogP5.40
Rot. Bonds7

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

N-[[4-[4-[[5-chloro-4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]-5-fluoro-2-methylphenyl]phenyl]methyl]acetamide (PubChem CID 25264831) has the molecular formula C24H23ClFN7O and a molecular weight of 479.95 g/mol. Its IUPAC name is N-[[4-[4-[[5-chloro-4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]-5-fluoro-2-methylphenyl]phenyl]methyl]acetamide.

Molecular Properties

Compound NameN-[[4-[4-[[5-chloro-4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]-5-fluoro-2-methylphenyl]phenyl]methyl]acetamide
PubChem CID25264831
Molecular FormulaC24H23ClFN7O
Molecular Weight479.95 g/mol
Exact Mass479.16
IUPAC NameN-[[4-[4-[[5-chloro-4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]-5-fluoro-2-methylphenyl]phenyl]methyl]acetamide
SMILESCC(=O)NCc1ccc(-c2cc(F)c(Nc3ncc(Cl)c(Nc4cc(C)[nH]n4)n3)cc2C)cc1
InChIInChI=1S/C24H23ClFN7O/c1-13-8-21(20(26)10-18(13)17-6-4-16(5-7-17)11-27-15(3)34)29-24-28-12-19(25)23(31-24)30-22-9-14(2)32-33-22/h4-10,12H,11H2,1-3H3,(H,27,34)(H3,28,29,30,31,32,33)
InChIKeyITYBKGXTRGDQKS-UHFFFAOYSA-N
XLogP5.40
TPSA107.62 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500479.95
LogP ≤ 55.40
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[[4-[4-[[5-chloro-4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]-5-fluoro-2-methylphenyl]phenyl]methyl]acetamide?
The IUPAC name of N-[[4-[4-[[5-chloro-4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]-5-fluoro-2-methylphenyl]phenyl]methyl]acetamide (CID 25264831) is N-[[4-[4-[[5-chloro-4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]-5-fluoro-2-methylphenyl]phenyl]methyl]acetamide.
What is the SMILES notation for N-[[4-[4-[[5-chloro-4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]-5-fluoro-2-methylphenyl]phenyl]methyl]acetamide?
The canonical SMILES for N-[[4-[4-[[5-chloro-4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]-5-fluoro-2-methylphenyl]phenyl]methyl]acetamide is CC(=O)NCc1ccc(-c2cc(F)c(Nc3ncc(Cl)c(Nc4cc(C)[nH]n4)n3)cc2C)cc1.
What is the InChIKey of N-[[4-[4-[[5-chloro-4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]-5-fluoro-2-methylphenyl]phenyl]methyl]acetamide?
The InChIKey is ITYBKGXTRGDQKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23ClFN7O/c1-13-8-21(20(26)10-18(13)17-6-4-16(5-7-17)11-27-15(3)34)29-24-28-12-19(25)23(31-24)30-22-9-14(2)32-33-22/h4-10,12H,11H2,1-3H3,(H,27,34)(H3,28,29,30,31,32,33).
What are the key properties of N-[[4-[4-[[5-chloro-4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]-5-fluoro-2-methylphenyl]phenyl]methyl]acetamide?
N-[[4-[4-[[5-chloro-4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]-5-fluoro-2-methylphenyl]phenyl]methyl]acetamide has a molecular weight of 479.95 g/mol, XLogP of 5.40, 7 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-[4-[[5-chloro-4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]-5-fluoro-2-methylphenyl]phenyl]methyl]acetamide is sourced from PubChem (CID 25264831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).