(3-chloro-2-fluorophenyl)-[4-[[2-ethoxy-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-4-yl]methyl]piperidin-1-yl]methanone

C23H26ClFN6O2 — CID 110098634

IUPAC(3-chloro-2-fluorophenyl)-[4-[[2-ethoxy-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-4-yl]methyl]piperidin-1-yl]methanone
SMILESCCOc1nc(CC2CCN(C(=O)c3cccc(Cl)c3F)CC2)cc(Nc2cc(C)[nH]n2)n1
InChIInChI=1S/C23H26ClFN6O2/c1-3-33-23-26-16(13-19(28-23)27-20-11-14(2)29-30-20)12-15-7-9-31(10-8-15)22(32)17-5-4-6-18(24)21(17)25/h4-6,11,13,15H,3,7-10,12H2,1-2H3,(H2,26,27,28,29,30)
InChIKeyPEUVSZNSNBVNOG-UHFFFAOYSA-N
MW472.95 g/mol
LogP4.54
Rot. Bonds7

About (3-chloro-2-fluorophenyl)-[4-[[2-ethoxy-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-4-yl]methyl]piperidin-1-yl]methanone

(3-chloro-2-fluorophenyl)-[4-[[2-ethoxy-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-4-yl]methyl]piperidin-1-yl]methanone (PubChem CID 110098634) has the molecular formula C23H26ClFN6O2 and a molecular weight of 472.95 g/mol. Its IUPAC name is (3-chloro-2-fluorophenyl)-[4-[[2-ethoxy-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-4-yl]methyl]piperidin-1-yl]methanone.

Molecular Properties

Compound Name(3-chloro-2-fluorophenyl)-[4-[[2-ethoxy-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-4-yl]methyl]piperidin-1-yl]methanone
PubChem CID110098634
Molecular FormulaC23H26ClFN6O2
Molecular Weight472.95 g/mol
Exact Mass472.18
IUPAC Name(3-chloro-2-fluorophenyl)-[4-[[2-ethoxy-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-4-yl]methyl]piperidin-1-yl]methanone
SMILESCCOc1nc(CC2CCN(C(=O)c3cccc(Cl)c3F)CC2)cc(Nc2cc(C)[nH]n2)n1
InChIInChI=1S/C23H26ClFN6O2/c1-3-33-23-26-16(13-19(28-23)27-20-11-14(2)29-30-20)12-15-7-9-31(10-8-15)22(32)17-5-4-6-18(24)21(17)25/h4-6,11,13,15H,3,7-10,12H2,1-2H3,(H2,26,27,28,29,30)
InChIKeyPEUVSZNSNBVNOG-UHFFFAOYSA-N
XLogP4.54
TPSA96.03 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.95
LogP ≤ 54.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze (3-chloro-2-fluorophenyl)-[4-[[2-ethoxy-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-4-yl]methyl]piperidin-1-yl]methanone with MolForge

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Launch Full Analysis

Related Compounds

tert-butyl 4-[4-[[1-(3-chloro-2-fluorobenzoyl)piperidin-4-yl]methyl]-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]piperazine-1-carboxylate
CID 110096641
(3-chloro-2-fluorophenyl)-[(3R)-3-[[4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]methyl]piperidin-1-yl]methanone
CID 124941992
(3-chloro-2-fluorophenyl)-[4-[[2-[(5-propan-2-yl-1H-pyrazol-3-yl)amino]-4-pyridinyl]methyl]piperidin-1-yl]methanone
CID 110122142
4-chloro-6-[[1-[(3-chloro-2-fluorophenyl)methyl]piperidin-4-yl]methyl]-5-fluoro-N-(5-methyl-1H-pyrazol-3-yl)pyridin-2-amine
CID 166678038
1-[2-[[(2R,4R)-1-[(3-chloro-2-fluorophenyl)methyl]-2-methylpiperidin-4-yl]methyl]-6-[(5-methyl-1H-pyrazol-3-yl)amino]-4-pyridinyl]ethanone
CID 175764827
6-[[1-[(3-chloro-2-fluorophenyl)methyl]piperidin-4-yl]methyl]-4-(difluoromethyl)-5-fluoro-N-(5-methyl-1H-pyrazol-3-yl)pyridin-2-amine
CID 166678029
1-[4-[[2-tert-butyl-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-4-yl]methyl]piperidin-1-yl]-2-(2,6-difluorophenyl)ethanone
CID 110097014
(2,3-dichlorophenyl)-[4-[[6-[(5-methyl-1H-pyrazol-3-yl)amino]-2-pyridinyl]methyl]piperazin-1-yl]methanone
CID 68678438
2,2-dimethyl-1-[4-[[2-methyl-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-4-yl]methyl]piperidin-1-yl]propan-1-one
CID 110096699
1-(3-chloro-2-fluorobenzoyl)-4-[[3-fluoro-6-[(5-methyl-1H-pyrazol-3-yl)amino]-2-pyridinyl]methyl]-2-methylpiperidine-4-carboxylic acid
CID 155777082
6-[[1-[(3-chloro-2-fluorophenyl)methyl]piperidin-4-yl]methyl]-3,5-difluoro-N-(5-methyl-1H-pyrazol-3-yl)pyridin-2-amine
CID 175764845
3-[1-(3-chloro-2-fluorobenzoyl)piperidin-4-yl]propanoic acid
CID 81265149

Frequently Asked Questions

What is the IUPAC name of (3-chloro-2-fluorophenyl)-[4-[[2-ethoxy-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-4-yl]methyl]piperidin-1-yl]methanone?
The IUPAC name of (3-chloro-2-fluorophenyl)-[4-[[2-ethoxy-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-4-yl]methyl]piperidin-1-yl]methanone (CID 110098634) is (3-chloro-2-fluorophenyl)-[4-[[2-ethoxy-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-4-yl]methyl]piperidin-1-yl]methanone.
What is the SMILES notation for (3-chloro-2-fluorophenyl)-[4-[[2-ethoxy-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-4-yl]methyl]piperidin-1-yl]methanone?
The canonical SMILES for (3-chloro-2-fluorophenyl)-[4-[[2-ethoxy-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-4-yl]methyl]piperidin-1-yl]methanone is CCOc1nc(CC2CCN(C(=O)c3cccc(Cl)c3F)CC2)cc(Nc2cc(C)[nH]n2)n1.
What is the InChIKey of (3-chloro-2-fluorophenyl)-[4-[[2-ethoxy-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-4-yl]methyl]piperidin-1-yl]methanone?
The InChIKey is PEUVSZNSNBVNOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26ClFN6O2/c1-3-33-23-26-16(13-19(28-23)27-20-11-14(2)29-30-20)12-15-7-9-31(10-8-15)22(32)17-5-4-6-18(24)21(17)25/h4-6,11,13,15H,3,7-10,12H2,1-2H3,(H2,26,27,28,29,30).
What are the key properties of (3-chloro-2-fluorophenyl)-[4-[[2-ethoxy-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-4-yl]methyl]piperidin-1-yl]methanone?
(3-chloro-2-fluorophenyl)-[4-[[2-ethoxy-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-4-yl]methyl]piperidin-1-yl]methanone has a molecular weight of 472.95 g/mol, XLogP of 4.54, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3-chloro-2-fluorophenyl)-[4-[[2-ethoxy-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-4-yl]methyl]piperidin-1-yl]methanone is sourced from PubChem (CID 110098634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).