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

C25H30ClFN8O — CID 44611898

IUPAC2-[4-[4-[[5-chloro-4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]-5-fluoro-2-methylphenyl]piperidin-1-yl]-N-methylacetamide
SMILESCNC(=O)CN1CCC(c2cc(F)c(Nc3ncc(Cl)c(Nc4cc(C5CC5)[nH]n4)n3)cc2C)CC1
InChIInChI=1S/C25H30ClFN8O/c1-14-9-21(19(27)10-17(14)15-5-7-35(8-6-15)13-23(36)28-2)30-25-29-12-18(26)24(32-25)31-22-11-20(33-34-22)16-3-4-16/h9-12,15-16H,3-8,13H2,1-2H3,(H,28,36)(H3,29,30,31,32,33,34)
InChIKeyOHMFFTBAFNQHRW-UHFFFAOYSA-N
MW513.02 g/mol
LogP4.59
Rot. Bonds8

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

2-[4-[4-[[5-chloro-4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]-5-fluoro-2-methylphenyl]piperidin-1-yl]-N-methylacetamide (PubChem CID 44611898) has the molecular formula C25H30ClFN8O and a molecular weight of 513.02 g/mol. Its IUPAC name is 2-[4-[4-[[5-chloro-4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]-5-fluoro-2-methylphenyl]piperidin-1-yl]-N-methylacetamide.

Molecular Properties

Compound Name2-[4-[4-[[5-chloro-4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]-5-fluoro-2-methylphenyl]piperidin-1-yl]-N-methylacetamide
PubChem CID44611898
Molecular FormulaC25H30ClFN8O
Molecular Weight513.02 g/mol
Exact Mass512.22
IUPAC Name2-[4-[4-[[5-chloro-4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]-5-fluoro-2-methylphenyl]piperidin-1-yl]-N-methylacetamide
SMILESCNC(=O)CN1CCC(c2cc(F)c(Nc3ncc(Cl)c(Nc4cc(C5CC5)[nH]n4)n3)cc2C)CC1
InChIInChI=1S/C25H30ClFN8O/c1-14-9-21(19(27)10-17(14)15-5-7-35(8-6-15)13-23(36)28-2)30-25-29-12-18(26)24(32-25)31-22-11-20(33-34-22)16-3-4-16/h9-12,15-16H,3-8,13H2,1-2H3,(H,28,36)(H3,29,30,31,32,33,34)
InChIKeyOHMFFTBAFNQHRW-UHFFFAOYSA-N
XLogP4.59
TPSA110.86 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500513.02
LogP ≤ 54.59
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Analyze 2-[4-[4-[[5-chloro-4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]-5-fluoro-2-methylphenyl]piperidin-1-yl]-N-methylacetamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[4-[[5-chloro-4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]-5-fluoro-2-methylphenyl]piperidin-1-yl]-N-methylacetamide?
The IUPAC name of 2-[4-[4-[[5-chloro-4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]-5-fluoro-2-methylphenyl]piperidin-1-yl]-N-methylacetamide (CID 44611898) is 2-[4-[4-[[5-chloro-4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]-5-fluoro-2-methylphenyl]piperidin-1-yl]-N-methylacetamide.
What is the SMILES notation for 2-[4-[4-[[5-chloro-4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]-5-fluoro-2-methylphenyl]piperidin-1-yl]-N-methylacetamide?
The canonical SMILES for 2-[4-[4-[[5-chloro-4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]-5-fluoro-2-methylphenyl]piperidin-1-yl]-N-methylacetamide is CNC(=O)CN1CCC(c2cc(F)c(Nc3ncc(Cl)c(Nc4cc(C5CC5)[nH]n4)n3)cc2C)CC1.
What is the InChIKey of 2-[4-[4-[[5-chloro-4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]-5-fluoro-2-methylphenyl]piperidin-1-yl]-N-methylacetamide?
The InChIKey is OHMFFTBAFNQHRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30ClFN8O/c1-14-9-21(19(27)10-17(14)15-5-7-35(8-6-15)13-23(36)28-2)30-25-29-12-18(26)24(32-25)31-22-11-20(33-34-22)16-3-4-16/h9-12,15-16H,3-8,13H2,1-2H3,(H,28,36)(H3,29,30,31,32,33,34).
What are the key properties of 2-[4-[4-[[5-chloro-4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]-5-fluoro-2-methylphenyl]piperidin-1-yl]-N-methylacetamide?
2-[4-[4-[[5-chloro-4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]-5-fluoro-2-methylphenyl]piperidin-1-yl]-N-methylacetamide has a molecular weight of 513.02 g/mol, XLogP of 4.59, 8 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-cyclopropyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]-5-fluoro-2-methylphenyl]piperidin-1-yl]-N-methylacetamide is sourced from PubChem (CID 44611898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).