3-[(3S)-1-[6-(ethylamino)pyrimidin-4-yl]piperidin-3-yl]-N-(2-methoxy-5-methylphenyl)propanamide

C22H31N5O2 — CID 95102997

IUPAC3-[(3S)-1-[6-(ethylamino)pyrimidin-4-yl]piperidin-3-yl]-N-(2-methoxy-5-methylphenyl)propanamide
SMILESCCNc1cc(N2CCC[C@@H](CCC(=O)Nc3cc(C)ccc3OC)C2)ncn1
InChIInChI=1S/C22H31N5O2/c1-4-23-20-13-21(25-15-24-20)27-11-5-6-17(14-27)8-10-22(28)26-18-12-16(2)7-9-19(18)29-3/h7,9,12-13,15,17H,4-6,8,10-11,14H2,1-3H3,(H,26,28)(H,23,24,25)/t17-/m0/s1
InChIKeyOSRPXYQEMIDSAO-KRWDZBQOSA-N
MW397.52 g/mol
LogP3.86
Rot. Bonds8

About 3-[(3S)-1-[6-(ethylamino)pyrimidin-4-yl]piperidin-3-yl]-N-(2-methoxy-5-methylphenyl)propanamide

3-[(3S)-1-[6-(ethylamino)pyrimidin-4-yl]piperidin-3-yl]-N-(2-methoxy-5-methylphenyl)propanamide (PubChem CID 95102997) has the molecular formula C22H31N5O2 and a molecular weight of 397.52 g/mol. Its IUPAC name is 3-[(3S)-1-[6-(ethylamino)pyrimidin-4-yl]piperidin-3-yl]-N-(2-methoxy-5-methylphenyl)propanamide.

Molecular Properties

Compound Name3-[(3S)-1-[6-(ethylamino)pyrimidin-4-yl]piperidin-3-yl]-N-(2-methoxy-5-methylphenyl)propanamide
PubChem CID95102997
Molecular FormulaC22H31N5O2
Molecular Weight397.52 g/mol
Exact Mass397.25
IUPAC Name3-[(3S)-1-[6-(ethylamino)pyrimidin-4-yl]piperidin-3-yl]-N-(2-methoxy-5-methylphenyl)propanamide
SMILESCCNc1cc(N2CCC[C@@H](CCC(=O)Nc3cc(C)ccc3OC)C2)ncn1
InChIInChI=1S/C22H31N5O2/c1-4-23-20-13-21(25-15-24-20)27-11-5-6-17(14-27)8-10-22(28)26-18-12-16(2)7-9-19(18)29-3/h7,9,12-13,15,17H,4-6,8,10-11,14H2,1-3H3,(H,26,28)(H,23,24,25)/t17-/m0/s1
InChIKeyOSRPXYQEMIDSAO-KRWDZBQOSA-N
XLogP3.86
TPSA79.38 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.52
LogP ≤ 53.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

N-(2,4-dimethoxyphenyl)-3-[(3R)-1-[6-(ethylamino)pyrimidin-4-yl]piperidin-3-yl]propanamide
CID 95103040
N-(2,3-dimethylphenyl)-3-[1-[6-(ethylamino)pyrimidin-4-yl]piperidin-3-yl]propanamide
CID 53174391
3-[(3S)-1-[6-(ethylamino)pyrimidin-4-yl]piperidin-3-yl]-N-(4-methoxyphenyl)propanamide
CID 95102979
3-[(3S)-1-[6-(cyclopropylamino)pyrimidin-4-yl]piperidin-3-yl]-N-(2,4-dimethoxyphenyl)propanamide
CID 95103212
N-(3-methylphenyl)-3-[(3R)-1-[6-(propylamino)pyrimidin-4-yl]piperidin-3-yl]propanamide
CID 95102785
3-[(3S)-1-[6-(ethylamino)pyrimidin-4-yl]piperidin-3-yl]-N-[(1R)-1-(4-methoxyphenyl)ethyl]propanamide
CID 98749572
3-[(3R)-1-[6-(ethylamino)pyrimidin-4-yl]piperidin-3-yl]-N-(3-methylbutyl)propanamide
CID 95102952
3-[(3R)-1-[6-(ethylamino)pyrimidin-4-yl]piperidin-3-yl]-N-[[(2S)-1-ethylpyrrolidin-2-yl]methyl]propanamide
CID 95103024
N-[(4-chlorophenyl)methyl]-3-[(3R)-1-[6-(ethylamino)pyrimidin-4-yl]piperidin-3-yl]propanamide
CID 95103026
N-(3-methoxyphenyl)-3-[1-[6-(propylamino)pyrimidin-4-yl]piperidin-3-yl]propanamide
CID 53174306
tert-butyl 4-[3-[(3R)-1-[6-(ethylamino)pyrimidin-4-yl]piperidin-3-yl]propanoyl]piperazine-1-carboxylate
CID 95103020
tert-butyl 4-[3-[(3S)-1-[6-(ethylamino)pyrimidin-4-yl]piperidin-3-yl]propanoyl]piperazine-1-carboxylate
CID 95103021

Frequently Asked Questions

What is the IUPAC name of 3-[(3S)-1-[6-(ethylamino)pyrimidin-4-yl]piperidin-3-yl]-N-(2-methoxy-5-methylphenyl)propanamide?
The IUPAC name of 3-[(3S)-1-[6-(ethylamino)pyrimidin-4-yl]piperidin-3-yl]-N-(2-methoxy-5-methylphenyl)propanamide (CID 95102997) is 3-[(3S)-1-[6-(ethylamino)pyrimidin-4-yl]piperidin-3-yl]-N-(2-methoxy-5-methylphenyl)propanamide.
What is the SMILES notation for 3-[(3S)-1-[6-(ethylamino)pyrimidin-4-yl]piperidin-3-yl]-N-(2-methoxy-5-methylphenyl)propanamide?
The canonical SMILES for 3-[(3S)-1-[6-(ethylamino)pyrimidin-4-yl]piperidin-3-yl]-N-(2-methoxy-5-methylphenyl)propanamide is CCNc1cc(N2CCC[C@@H](CCC(=O)Nc3cc(C)ccc3OC)C2)ncn1.
What is the InChIKey of 3-[(3S)-1-[6-(ethylamino)pyrimidin-4-yl]piperidin-3-yl]-N-(2-methoxy-5-methylphenyl)propanamide?
The InChIKey is OSRPXYQEMIDSAO-KRWDZBQOSA-N. The full InChI is InChI=1S/C22H31N5O2/c1-4-23-20-13-21(25-15-24-20)27-11-5-6-17(14-27)8-10-22(28)26-18-12-16(2)7-9-19(18)29-3/h7,9,12-13,15,17H,4-6,8,10-11,14H2,1-3H3,(H,26,28)(H,23,24,25)/t17-/m0/s1.
What are the key properties of 3-[(3S)-1-[6-(ethylamino)pyrimidin-4-yl]piperidin-3-yl]-N-(2-methoxy-5-methylphenyl)propanamide?
3-[(3S)-1-[6-(ethylamino)pyrimidin-4-yl]piperidin-3-yl]-N-(2-methoxy-5-methylphenyl)propanamide has a molecular weight of 397.52 g/mol, XLogP of 3.86, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3S)-1-[6-(ethylamino)pyrimidin-4-yl]piperidin-3-yl]-N-(2-methoxy-5-methylphenyl)propanamide is sourced from PubChem (CID 95102997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).