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

C22H19ClFN7O — CID 25263885

IUPAC4-[4-[[5-chloro-4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]-5-fluoro-2-methylphenyl]benzamide
SMILESCc1cc(Nc2nc(Nc3cc(C)c(-c4ccc(C(N)=O)cc4)cc3F)ncc2Cl)n[nH]1
InChIInChI=1S/C22H19ClFN7O/c1-11-7-18(17(24)9-15(11)13-3-5-14(6-4-13)20(25)32)27-22-26-10-16(23)21(29-22)28-19-8-12(2)30-31-19/h3-10H,1-2H3,(H2,25,32)(H3,26,27,28,29,30,31)
InChIKeyRKSSAYDPPKGADP-UHFFFAOYSA-N
MW451.89 g/mol
LogP4.86
Rot. Bonds6

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

4-[4-[[5-chloro-4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]-5-fluoro-2-methylphenyl]benzamide (PubChem CID 25263885) has the molecular formula C22H19ClFN7O and a molecular weight of 451.89 g/mol. Its IUPAC name is 4-[4-[[5-chloro-4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]-5-fluoro-2-methylphenyl]benzamide.

Molecular Properties

Compound Name4-[4-[[5-chloro-4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]-5-fluoro-2-methylphenyl]benzamide
PubChem CID25263885
Molecular FormulaC22H19ClFN7O
Molecular Weight451.89 g/mol
Exact Mass451.13
IUPAC Name4-[4-[[5-chloro-4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]-5-fluoro-2-methylphenyl]benzamide
SMILESCc1cc(Nc2nc(Nc3cc(C)c(-c4ccc(C(N)=O)cc4)cc3F)ncc2Cl)n[nH]1
InChIInChI=1S/C22H19ClFN7O/c1-11-7-18(17(24)9-15(11)13-3-5-14(6-4-13)20(25)32)27-22-26-10-16(23)21(29-22)28-19-8-12(2)30-31-19/h3-10H,1-2H3,(H2,25,32)(H3,26,27,28,29,30,31)
InChIKeyRKSSAYDPPKGADP-UHFFFAOYSA-N
XLogP4.86
TPSA121.61 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.89
LogP ≤ 54.86
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-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]-5-fluoro-2-methylphenyl]benzamide?
The IUPAC name of 4-[4-[[5-chloro-4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]-5-fluoro-2-methylphenyl]benzamide (CID 25263885) is 4-[4-[[5-chloro-4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]-5-fluoro-2-methylphenyl]benzamide.
What is the SMILES notation for 4-[4-[[5-chloro-4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]-5-fluoro-2-methylphenyl]benzamide?
The canonical SMILES for 4-[4-[[5-chloro-4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]-5-fluoro-2-methylphenyl]benzamide is Cc1cc(Nc2nc(Nc3cc(C)c(-c4ccc(C(N)=O)cc4)cc3F)ncc2Cl)n[nH]1.
What is the InChIKey of 4-[4-[[5-chloro-4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]-5-fluoro-2-methylphenyl]benzamide?
The InChIKey is RKSSAYDPPKGADP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19ClFN7O/c1-11-7-18(17(24)9-15(11)13-3-5-14(6-4-13)20(25)32)27-22-26-10-16(23)21(29-22)28-19-8-12(2)30-31-19/h3-10H,1-2H3,(H2,25,32)(H3,26,27,28,29,30,31).
What are the key properties of 4-[4-[[5-chloro-4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]-5-fluoro-2-methylphenyl]benzamide?
4-[4-[[5-chloro-4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]-5-fluoro-2-methylphenyl]benzamide has a molecular weight of 451.89 g/mol, XLogP of 4.86, 6 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-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]-5-fluoro-2-methylphenyl]benzamide is sourced from PubChem (CID 25263885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).