ethyl 4-[4-[[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]carbamoyl]phenyl]piperidine-1-carboxylate

C31H32N6O3 — CID 155688953

IUPACethyl 4-[4-[[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]carbamoyl]phenyl]piperidine-1-carboxylate
SMILESCCOC(=O)N1CCC(c2ccc(C(=O)Nc3ccc(C)c(Nc4nccc(-c5cccnc5)n4)c3)cc2)CC1
InChIInChI=1S/C31H32N6O3/c1-3-40-31(39)37-17-13-23(14-18-37)22-7-9-24(10-8-22)29(38)34-26-11-6-21(2)28(19-26)36-30-33-16-12-27(35-30)25-5-4-15-32-20-25/h4-12,15-16,19-20,23H,3,13-14,17-18H2,1-2H3,(H,34,38)(H,33,35,36)
InChIKeyGDWPSWFCLUBLET-UHFFFAOYSA-N
MW536.64 g/mol
LogP6.18
Rot. Bonds7

About ethyl 4-[4-[[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]carbamoyl]phenyl]piperidine-1-carboxylate

ethyl 4-[4-[[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]carbamoyl]phenyl]piperidine-1-carboxylate (PubChem CID 155688953) has the molecular formula C31H32N6O3 and a molecular weight of 536.64 g/mol. Its IUPAC name is ethyl 4-[4-[[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]carbamoyl]phenyl]piperidine-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-[4-[[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]carbamoyl]phenyl]piperidine-1-carboxylate
PubChem CID155688953
Molecular FormulaC31H32N6O3
Molecular Weight536.64 g/mol
Exact Mass536.25
IUPAC Nameethyl 4-[4-[[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]carbamoyl]phenyl]piperidine-1-carboxylate
SMILESCCOC(=O)N1CCC(c2ccc(C(=O)Nc3ccc(C)c(Nc4nccc(-c5cccnc5)n4)c3)cc2)CC1
InChIInChI=1S/C31H32N6O3/c1-3-40-31(39)37-17-13-23(14-18-37)22-7-9-24(10-8-22)29(38)34-26-11-6-21(2)28(19-26)36-30-33-16-12-27(35-30)25-5-4-15-32-20-25/h4-12,15-16,19-20,23H,3,13-14,17-18H2,1-2H3,(H,34,38)(H,33,35,36)
InChIKeyGDWPSWFCLUBLET-UHFFFAOYSA-N
XLogP6.18
TPSA109.34 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500536.64
LogP ≤ 56.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze ethyl 4-[4-[[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]carbamoyl]phenyl]piperidine-1-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

N-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]-4-(1-propylpyrrolidin-3-yl)benzamide
CID 155688870
N-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]-4-(1-propylpiperidin-3-yl)benzamide
CID 155689014
4-(1-methylpiperidin-3-yl)-N-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]benzamide
CID 162645174
4-[1-(2,2-dimethylpropyl)piperidin-3-yl]-N-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]benzamide
CID 155689155
4-methyl-N-[4-(1-propylpyrrolidin-3-yl)phenyl]-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]benzamide
CID 155689008
4-bromo-N-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]benzamide
CID 177190731
N-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]-4-[(1-methylpyrrolidin-3-yl)amino]benzamide
CID 11202429
4-[1-[(5-methyl-2-oxo-1,3-dioxol-4-yl)methyl]piperidin-3-yl]-N-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]benzamide
CID 155688949
4-(diethoxyphosphorylmethoxy)-N-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]benzamide
CID 143223118
4-(butoxymethyl)-N-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]benzamide
CID 174720789
N-[4-methyl-3-[[4-[5-(4-methyl-1,2-oxazol-5-yl)-3-pyridinyl]pyrimidin-2-yl]amino]phenyl]-4-(1-methylpiperidin-4-yl)benzamide
CID 155689112
methane;4-[(4-methylpiperazin-1-yl)methyl]-N-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]benzamide
CID 66715616

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[4-[[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]carbamoyl]phenyl]piperidine-1-carboxylate?
The IUPAC name of ethyl 4-[4-[[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]carbamoyl]phenyl]piperidine-1-carboxylate (CID 155688953) is ethyl 4-[4-[[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]carbamoyl]phenyl]piperidine-1-carboxylate.
What is the SMILES notation for ethyl 4-[4-[[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]carbamoyl]phenyl]piperidine-1-carboxylate?
The canonical SMILES for ethyl 4-[4-[[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]carbamoyl]phenyl]piperidine-1-carboxylate is CCOC(=O)N1CCC(c2ccc(C(=O)Nc3ccc(C)c(Nc4nccc(-c5cccnc5)n4)c3)cc2)CC1.
What is the InChIKey of ethyl 4-[4-[[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]carbamoyl]phenyl]piperidine-1-carboxylate?
The InChIKey is GDWPSWFCLUBLET-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H32N6O3/c1-3-40-31(39)37-17-13-23(14-18-37)22-7-9-24(10-8-22)29(38)34-26-11-6-21(2)28(19-26)36-30-33-16-12-27(35-30)25-5-4-15-32-20-25/h4-12,15-16,19-20,23H,3,13-14,17-18H2,1-2H3,(H,34,38)(H,33,35,36).
What are the key properties of ethyl 4-[4-[[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]carbamoyl]phenyl]piperidine-1-carboxylate?
ethyl 4-[4-[[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]carbamoyl]phenyl]piperidine-1-carboxylate has a molecular weight of 536.64 g/mol, XLogP of 6.18, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[4-[[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]carbamoyl]phenyl]piperidine-1-carboxylate is sourced from PubChem (CID 155688953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).