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

C23H28ClFN8O — CID 44612495

IUPAC2-[4-[4-[[5-chloro-4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]-5-fluoro-2-methylphenyl]piperidin-1-yl]propanamide
SMILESCc1cc(Nc2nc(Nc3cc(C)c(C4CCN(C(C)C(N)=O)CC4)cc3F)ncc2Cl)n[nH]1
InChIInChI=1S/C23H28ClFN8O/c1-12-8-19(18(25)10-16(12)15-4-6-33(7-5-15)14(3)21(26)34)28-23-27-11-17(24)22(30-23)29-20-9-13(2)31-32-20/h8-11,14-15H,4-7H2,1-3H3,(H2,26,34)(H3,27,28,29,30,31,32)
InChIKeyAQGPTGZLPQOHHB-UHFFFAOYSA-N
MW486.98 g/mol
LogP4.15
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]propanamide

2-[4-[4-[[5-chloro-4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]-5-fluoro-2-methylphenyl]piperidin-1-yl]propanamide (PubChem CID 44612495) has the molecular formula C23H28ClFN8O and a molecular weight of 486.98 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]propanamide.

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]propanamide
PubChem CID44612495
Molecular FormulaC23H28ClFN8O
Molecular Weight486.98 g/mol
Exact Mass486.21
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]propanamide
SMILESCc1cc(Nc2nc(Nc3cc(C)c(C4CCN(C(C)C(N)=O)CC4)cc3F)ncc2Cl)n[nH]1
InChIInChI=1S/C23H28ClFN8O/c1-12-8-19(18(25)10-16(12)15-4-6-33(7-5-15)14(3)21(26)34)28-23-27-11-17(24)22(30-23)29-20-9-13(2)31-32-20/h8-11,14-15H,4-7H2,1-3H3,(H2,26,34)(H3,27,28,29,30,31,32)
InChIKeyAQGPTGZLPQOHHB-UHFFFAOYSA-N
XLogP4.15
TPSA124.85 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.98
LogP ≤ 54.15
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]propanamide?
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]propanamide (CID 44612495) 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]propanamide.
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]propanamide?
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]propanamide is Cc1cc(Nc2nc(Nc3cc(C)c(C4CCN(C(C)C(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]propanamide?
The InChIKey is AQGPTGZLPQOHHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28ClFN8O/c1-12-8-19(18(25)10-16(12)15-4-6-33(7-5-15)14(3)21(26)34)28-23-27-11-17(24)22(30-23)29-20-9-13(2)31-32-20/h8-11,14-15H,4-7H2,1-3H3,(H2,26,34)(H3,27,28,29,30,31,32).
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]propanamide?
2-[4-[4-[[5-chloro-4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]-5-fluoro-2-methylphenyl]piperidin-1-yl]propanamide has a molecular weight of 486.98 g/mol, XLogP of 4.15, 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]propanamide is sourced from PubChem (CID 44612495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).