ethyl 4-[3-[(3R)-1-[6-(cyclopropylamino)pyrimidin-4-yl]piperidin-3-yl]propanoylamino]piperidine-1-carboxylate

C23H36N6O3 — CID 95103267

IUPACethyl 4-[3-[(3R)-1-[6-(cyclopropylamino)pyrimidin-4-yl]piperidin-3-yl]propanoylamino]piperidine-1-carboxylate
SMILESCCOC(=O)N1CCC(NC(=O)CC[C@H]2CCCN(c3cc(NC4CC4)ncn3)C2)CC1
InChIInChI=1S/C23H36N6O3/c1-2-32-23(31)28-12-9-19(10-13-28)27-22(30)8-5-17-4-3-11-29(15-17)21-14-20(24-16-25-21)26-18-6-7-18/h14,16-19H,2-13,15H2,1H3,(H,27,30)(H,24,25,26)/t17-/m1/s1
InChIKeyCEMPMNQOIHHLPZ-QGZVFWFLSA-N
MW444.58 g/mol
LogP2.78
Rot. Bonds8

About ethyl 4-[3-[(3R)-1-[6-(cyclopropylamino)pyrimidin-4-yl]piperidin-3-yl]propanoylamino]piperidine-1-carboxylate

ethyl 4-[3-[(3R)-1-[6-(cyclopropylamino)pyrimidin-4-yl]piperidin-3-yl]propanoylamino]piperidine-1-carboxylate (PubChem CID 95103267) has the molecular formula C23H36N6O3 and a molecular weight of 444.58 g/mol. Its IUPAC name is ethyl 4-[3-[(3R)-1-[6-(cyclopropylamino)pyrimidin-4-yl]piperidin-3-yl]propanoylamino]piperidine-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-[3-[(3R)-1-[6-(cyclopropylamino)pyrimidin-4-yl]piperidin-3-yl]propanoylamino]piperidine-1-carboxylate
PubChem CID95103267
Molecular FormulaC23H36N6O3
Molecular Weight444.58 g/mol
Exact Mass444.28
IUPAC Nameethyl 4-[3-[(3R)-1-[6-(cyclopropylamino)pyrimidin-4-yl]piperidin-3-yl]propanoylamino]piperidine-1-carboxylate
SMILESCCOC(=O)N1CCC(NC(=O)CC[C@H]2CCCN(c3cc(NC4CC4)ncn3)C2)CC1
InChIInChI=1S/C23H36N6O3/c1-2-32-23(31)28-12-9-19(10-13-28)27-22(30)8-5-17-4-3-11-29(15-17)21-14-20(24-16-25-21)26-18-6-7-18/h14,16-19H,2-13,15H2,1H3,(H,27,30)(H,24,25,26)/t17-/m1/s1
InChIKeyCEMPMNQOIHHLPZ-QGZVFWFLSA-N
XLogP2.78
TPSA99.69 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.58
LogP ≤ 52.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze ethyl 4-[3-[(3R)-1-[6-(cyclopropylamino)pyrimidin-4-yl]piperidin-3-yl]propanoylamino]piperidine-1-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

3-[(3S)-1-[6-(cyclopropylamino)pyrimidin-4-yl]piperidin-3-yl]-N-propan-2-ylpropanamide
CID 129369239
ethyl (3S)-1-[3-[(3S)-1-[6-(cyclopropylamino)pyrimidin-4-yl]piperidin-3-yl]propanoyl]piperidine-3-carboxylate
CID 95103325
ethyl (3S)-1-[3-[(3R)-1-[6-(cyclopropylamino)pyrimidin-4-yl]piperidin-3-yl]propanoyl]piperidine-3-carboxylate
CID 95103327
3-[1-[6-(cyclopropylamino)pyrimidin-4-yl]piperidin-3-yl]-N-[2-(dimethylamino)ethyl]propanamide
CID 53174502
3-[1-[6-(cyclopropylamino)pyrimidin-4-yl]piperidin-3-yl]-N-(2-methylpropyl)propanamide
CID 53174507
3-[(3S)-1-[6-(cyclopropylamino)pyrimidin-4-yl]piperidin-3-yl]-1-(4-methylpiperazin-1-yl)propan-1-one
CID 95103142
3-[(3R)-1-[6-(cyclopropylamino)pyrimidin-4-yl]piperidin-3-yl]-1-[4-(methoxymethyl)piperidin-1-yl]propan-1-one
CID 95103177
3-[(3R)-1-[6-(cyclopropylamino)pyrimidin-4-yl]piperidin-3-yl]-N-[[(2S)-1-ethylpyrrolidin-2-yl]methyl]propanamide
CID 129430457
N-cyclopropyl-3-[1-[6-(cyclopropylamino)pyrimidin-4-yl]piperidin-4-yl]propanamide
CID 53188633
3-[(3S)-1-[6-(cyclopropylamino)pyrimidin-4-yl]piperidin-3-yl]-N-(2,4-dimethoxyphenyl)propanamide
CID 95103212
3-[(3R)-1-[6-(cyclopropylamino)pyrimidin-4-yl]piperidin-3-yl]-N-(3-methoxyphenyl)propanamide
CID 95103263
ethyl 4-[[6-(cycloheptylamino)pyrimidin-4-yl]amino]piperidine-1-carboxylate
CID 112862849

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[3-[(3R)-1-[6-(cyclopropylamino)pyrimidin-4-yl]piperidin-3-yl]propanoylamino]piperidine-1-carboxylate?
The IUPAC name of ethyl 4-[3-[(3R)-1-[6-(cyclopropylamino)pyrimidin-4-yl]piperidin-3-yl]propanoylamino]piperidine-1-carboxylate (CID 95103267) is ethyl 4-[3-[(3R)-1-[6-(cyclopropylamino)pyrimidin-4-yl]piperidin-3-yl]propanoylamino]piperidine-1-carboxylate.
What is the SMILES notation for ethyl 4-[3-[(3R)-1-[6-(cyclopropylamino)pyrimidin-4-yl]piperidin-3-yl]propanoylamino]piperidine-1-carboxylate?
The canonical SMILES for ethyl 4-[3-[(3R)-1-[6-(cyclopropylamino)pyrimidin-4-yl]piperidin-3-yl]propanoylamino]piperidine-1-carboxylate is CCOC(=O)N1CCC(NC(=O)CC[C@H]2CCCN(c3cc(NC4CC4)ncn3)C2)CC1.
What is the InChIKey of ethyl 4-[3-[(3R)-1-[6-(cyclopropylamino)pyrimidin-4-yl]piperidin-3-yl]propanoylamino]piperidine-1-carboxylate?
The InChIKey is CEMPMNQOIHHLPZ-QGZVFWFLSA-N. The full InChI is InChI=1S/C23H36N6O3/c1-2-32-23(31)28-12-9-19(10-13-28)27-22(30)8-5-17-4-3-11-29(15-17)21-14-20(24-16-25-21)26-18-6-7-18/h14,16-19H,2-13,15H2,1H3,(H,27,30)(H,24,25,26)/t17-/m1/s1.
What are the key properties of ethyl 4-[3-[(3R)-1-[6-(cyclopropylamino)pyrimidin-4-yl]piperidin-3-yl]propanoylamino]piperidine-1-carboxylate?
ethyl 4-[3-[(3R)-1-[6-(cyclopropylamino)pyrimidin-4-yl]piperidin-3-yl]propanoylamino]piperidine-1-carboxylate has a molecular weight of 444.58 g/mol, XLogP of 2.78, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[3-[(3R)-1-[6-(cyclopropylamino)pyrimidin-4-yl]piperidin-3-yl]propanoylamino]piperidine-1-carboxylate is sourced from PubChem (CID 95103267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).