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

C22H26ClFN8O — CID 44612143

IUPAC2-[4-[4-[[5-chloro-4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]-5-fluoro-2-methylphenyl]piperidin-1-yl]acetamide
SMILESCc1cc(Nc2nc(Nc3cc(C)c(C4CCN(CC(N)=O)CC4)cc3F)ncc2Cl)n[nH]1
InChIInChI=1S/C22H26ClFN8O/c1-12-7-18(17(24)9-15(12)14-3-5-32(6-4-14)11-19(25)33)27-22-26-10-16(23)21(29-22)28-20-8-13(2)30-31-20/h7-10,14H,3-6,11H2,1-2H3,(H2,25,33)(H3,26,27,28,29,30,31)
InChIKeyBWSIWHAVACBDRK-UHFFFAOYSA-N
MW472.96 g/mol
LogP3.76
Rot. Bonds7

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

2-[4-[4-[[5-chloro-4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]-5-fluoro-2-methylphenyl]piperidin-1-yl]acetamide (PubChem CID 44612143) has the molecular formula C22H26ClFN8O and a molecular weight of 472.96 g/mol. Its IUPAC name is 2-[4-[4-[[5-chloro-4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]-5-fluoro-2-methylphenyl]piperidin-1-yl]acetamide.

Molecular Properties

Compound Name2-[4-[4-[[5-chloro-4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]-5-fluoro-2-methylphenyl]piperidin-1-yl]acetamide
PubChem CID44612143
Molecular FormulaC22H26ClFN8O
Molecular Weight472.96 g/mol
Exact Mass472.19
IUPAC Name2-[4-[4-[[5-chloro-4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]-5-fluoro-2-methylphenyl]piperidin-1-yl]acetamide
SMILESCc1cc(Nc2nc(Nc3cc(C)c(C4CCN(CC(N)=O)CC4)cc3F)ncc2Cl)n[nH]1
InChIInChI=1S/C22H26ClFN8O/c1-12-7-18(17(24)9-15(12)14-3-5-32(6-4-14)11-19(25)33)27-22-26-10-16(23)21(29-22)28-20-8-13(2)30-31-20/h7-10,14H,3-6,11H2,1-2H3,(H2,25,33)(H3,26,27,28,29,30,31)
InChIKeyBWSIWHAVACBDRK-UHFFFAOYSA-N
XLogP3.76
TPSA124.85 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.96
LogP ≤ 53.76
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[4-[[5-chloro-4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]-5-fluoro-2-methylphenyl]piperidin-1-yl]acetamide?
The IUPAC name of 2-[4-[4-[[5-chloro-4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]-5-fluoro-2-methylphenyl]piperidin-1-yl]acetamide (CID 44612143) is 2-[4-[4-[[5-chloro-4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]-5-fluoro-2-methylphenyl]piperidin-1-yl]acetamide.
What is the SMILES notation for 2-[4-[4-[[5-chloro-4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]-5-fluoro-2-methylphenyl]piperidin-1-yl]acetamide?
The canonical SMILES for 2-[4-[4-[[5-chloro-4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]-5-fluoro-2-methylphenyl]piperidin-1-yl]acetamide is Cc1cc(Nc2nc(Nc3cc(C)c(C4CCN(CC(N)=O)CC4)cc3F)ncc2Cl)n[nH]1.
What is the InChIKey of 2-[4-[4-[[5-chloro-4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]-5-fluoro-2-methylphenyl]piperidin-1-yl]acetamide?
The InChIKey is BWSIWHAVACBDRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26ClFN8O/c1-12-7-18(17(24)9-15(12)14-3-5-32(6-4-14)11-19(25)33)27-22-26-10-16(23)21(29-22)28-20-8-13(2)30-31-20/h7-10,14H,3-6,11H2,1-2H3,(H2,25,33)(H3,26,27,28,29,30,31).
What are the key properties of 2-[4-[4-[[5-chloro-4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]-5-fluoro-2-methylphenyl]piperidin-1-yl]acetamide?
2-[4-[4-[[5-chloro-4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]-5-fluoro-2-methylphenyl]piperidin-1-yl]acetamide has a molecular weight of 472.96 g/mol, XLogP of 3.76, 7 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[4-[[5-chloro-4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]-5-fluoro-2-methylphenyl]piperidin-1-yl]acetamide is sourced from PubChem (CID 44612143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).