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

C24H30ClFN8O — CID 44612497

IUPAC2-[4-[4-[[5-chloro-4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]-5-fluoro-2-methylphenyl]piperidin-1-yl]-N-methylpropanamide
SMILESCNC(=O)C(C)N1CCC(c2cc(F)c(Nc3ncc(Cl)c(Nc4cc(C)[nH]n4)n3)cc2C)CC1
InChIInChI=1S/C24H30ClFN8O/c1-13-9-20(29-24-28-12-18(25)22(31-24)30-21-10-14(2)32-33-21)19(26)11-17(13)16-5-7-34(8-6-16)15(3)23(35)27-4/h9-12,15-16H,5-8H2,1-4H3,(H,27,35)(H3,28,29,30,31,32,33)
InChIKeyRLRZJDANHYMWQN-UHFFFAOYSA-N
MW501.01 g/mol
LogP4.41
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]-N-methylpropanamide

2-[4-[4-[[5-chloro-4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]-5-fluoro-2-methylphenyl]piperidin-1-yl]-N-methylpropanamide (PubChem CID 44612497) has the molecular formula C24H30ClFN8O and a molecular weight of 501.01 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]-N-methylpropanamide.

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]-N-methylpropanamide
PubChem CID44612497
Molecular FormulaC24H30ClFN8O
Molecular Weight501.01 g/mol
Exact Mass500.22
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]-N-methylpropanamide
SMILESCNC(=O)C(C)N1CCC(c2cc(F)c(Nc3ncc(Cl)c(Nc4cc(C)[nH]n4)n3)cc2C)CC1
InChIInChI=1S/C24H30ClFN8O/c1-13-9-20(29-24-28-12-18(25)22(31-24)30-21-10-14(2)32-33-21)19(26)11-17(13)16-5-7-34(8-6-16)15(3)23(35)27-4/h9-12,15-16H,5-8H2,1-4H3,(H,27,35)(H3,28,29,30,31,32,33)
InChIKeyRLRZJDANHYMWQN-UHFFFAOYSA-N
XLogP4.41
TPSA110.86 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500501.01
LogP ≤ 54.41
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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

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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]-N-methylpropanamide?
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]-N-methylpropanamide (CID 44612497) 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]-N-methylpropanamide.
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]-N-methylpropanamide?
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]-N-methylpropanamide is CNC(=O)C(C)N1CCC(c2cc(F)c(Nc3ncc(Cl)c(Nc4cc(C)[nH]n4)n3)cc2C)CC1.
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]-N-methylpropanamide?
The InChIKey is RLRZJDANHYMWQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30ClFN8O/c1-13-9-20(29-24-28-12-18(25)22(31-24)30-21-10-14(2)32-33-21)19(26)11-17(13)16-5-7-34(8-6-16)15(3)23(35)27-4/h9-12,15-16H,5-8H2,1-4H3,(H,27,35)(H3,28,29,30,31,32,33).
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]-N-methylpropanamide?
2-[4-[4-[[5-chloro-4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]-5-fluoro-2-methylphenyl]piperidin-1-yl]-N-methylpropanamide has a molecular weight of 501.01 g/mol, XLogP of 4.41, 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]-N-methylpropanamide is sourced from PubChem (CID 44612497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).