3-[(3S)-1-[6-(ethylamino)pyrimidin-4-yl]piperidin-3-yl]-N-[(1R)-1-(4-methoxyphenyl)ethyl]propanamide

C23H33N5O2 — CID 98749572

IUPAC3-[(3S)-1-[6-(ethylamino)pyrimidin-4-yl]piperidin-3-yl]-N-[(1R)-1-(4-methoxyphenyl)ethyl]propanamide
SMILESCCNc1cc(N2CCC[C@@H](CCC(=O)N[C@H](C)c3ccc(OC)cc3)C2)ncn1
InChIInChI=1S/C23H33N5O2/c1-4-24-21-14-22(26-16-25-21)28-13-5-6-18(15-28)7-12-23(29)27-17(2)19-8-10-20(30-3)11-9-19/h8-11,14,16-18H,4-7,12-13,15H2,1-3H3,(H,27,29)(H,24,25,26)/t17-,18+/m1/s1
InChIKeyWKJBLBBUVNVZGU-MSOLQXFVSA-N
MW411.55 g/mol
LogP3.79
Rot. Bonds9

About 3-[(3S)-1-[6-(ethylamino)pyrimidin-4-yl]piperidin-3-yl]-N-[(1R)-1-(4-methoxyphenyl)ethyl]propanamide

3-[(3S)-1-[6-(ethylamino)pyrimidin-4-yl]piperidin-3-yl]-N-[(1R)-1-(4-methoxyphenyl)ethyl]propanamide (PubChem CID 98749572) has the molecular formula C23H33N5O2 and a molecular weight of 411.55 g/mol. Its IUPAC name is 3-[(3S)-1-[6-(ethylamino)pyrimidin-4-yl]piperidin-3-yl]-N-[(1R)-1-(4-methoxyphenyl)ethyl]propanamide.

Molecular Properties

Compound Name3-[(3S)-1-[6-(ethylamino)pyrimidin-4-yl]piperidin-3-yl]-N-[(1R)-1-(4-methoxyphenyl)ethyl]propanamide
PubChem CID98749572
Molecular FormulaC23H33N5O2
Molecular Weight411.55 g/mol
Exact Mass411.26
IUPAC Name3-[(3S)-1-[6-(ethylamino)pyrimidin-4-yl]piperidin-3-yl]-N-[(1R)-1-(4-methoxyphenyl)ethyl]propanamide
SMILESCCNc1cc(N2CCC[C@@H](CCC(=O)N[C@H](C)c3ccc(OC)cc3)C2)ncn1
InChIInChI=1S/C23H33N5O2/c1-4-24-21-14-22(26-16-25-21)28-13-5-6-18(15-28)7-12-23(29)27-17(2)19-8-10-20(30-3)11-9-19/h8-11,14,16-18H,4-7,12-13,15H2,1-3H3,(H,27,29)(H,24,25,26)/t17-,18+/m1/s1
InChIKeyWKJBLBBUVNVZGU-MSOLQXFVSA-N
XLogP3.79
TPSA79.38 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.55
LogP ≤ 53.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

3-[(3S)-1-[6-(ethylamino)pyrimidin-4-yl]piperidin-3-yl]-N-(4-methoxyphenyl)propanamide
CID 95102979
N-[(1R)-1-(4-fluorophenyl)ethyl]-3-[(3S)-1-[6-(propylamino)pyrimidin-4-yl]piperidin-3-yl]propanamide
CID 98749568
N-(2,4-dimethoxyphenyl)-3-[(3R)-1-[6-(ethylamino)pyrimidin-4-yl]piperidin-3-yl]propanamide
CID 95103040
3-[1-[6-(ethylamino)pyrimidin-4-yl]piperidin-3-yl]-N-[1-(1,3,5-trimethylpyrazol-4-yl)ethyl]propanamide
CID 53174431
3-[(3R)-1-[6-(ethylamino)pyrimidin-4-yl]piperidin-3-yl]-N-(3-methylbutyl)propanamide
CID 95102952
3-[(3S)-1-[6-(cyclopropylamino)pyrimidin-4-yl]piperidin-3-yl]-N-propan-2-ylpropanamide
CID 129369239
N-[(2R)-butan-2-yl]-3-[(3S)-1-[6-(propylamino)pyrimidin-4-yl]piperidin-3-yl]propanamide
CID 98749562
N-butan-2-yl-3-[1-[6-(propylamino)pyrimidin-4-yl]piperidin-3-yl]propanamide
CID 53174251
3-[(3S)-1-[6-(ethylamino)pyrimidin-4-yl]piperidin-3-yl]-N-(2-methoxy-5-methylphenyl)propanamide
CID 95102997
3-[(3S)-1-[6-(cyclopropylamino)pyrimidin-4-yl]piperidin-3-yl]-N-(2,4-dimethoxyphenyl)propanamide
CID 95103212
N-[(4-chlorophenyl)methyl]-3-[(3R)-1-[6-(ethylamino)pyrimidin-4-yl]piperidin-3-yl]propanamide
CID 95103026
3-[1-[6-(cyclopropylamino)pyrimidin-4-yl]piperidin-3-yl]-N-(2-methylpropyl)propanamide
CID 53174507

Frequently Asked Questions

What is the IUPAC name of 3-[(3S)-1-[6-(ethylamino)pyrimidin-4-yl]piperidin-3-yl]-N-[(1R)-1-(4-methoxyphenyl)ethyl]propanamide?
The IUPAC name of 3-[(3S)-1-[6-(ethylamino)pyrimidin-4-yl]piperidin-3-yl]-N-[(1R)-1-(4-methoxyphenyl)ethyl]propanamide (CID 98749572) is 3-[(3S)-1-[6-(ethylamino)pyrimidin-4-yl]piperidin-3-yl]-N-[(1R)-1-(4-methoxyphenyl)ethyl]propanamide.
What is the SMILES notation for 3-[(3S)-1-[6-(ethylamino)pyrimidin-4-yl]piperidin-3-yl]-N-[(1R)-1-(4-methoxyphenyl)ethyl]propanamide?
The canonical SMILES for 3-[(3S)-1-[6-(ethylamino)pyrimidin-4-yl]piperidin-3-yl]-N-[(1R)-1-(4-methoxyphenyl)ethyl]propanamide is CCNc1cc(N2CCC[C@@H](CCC(=O)N[C@H](C)c3ccc(OC)cc3)C2)ncn1.
What is the InChIKey of 3-[(3S)-1-[6-(ethylamino)pyrimidin-4-yl]piperidin-3-yl]-N-[(1R)-1-(4-methoxyphenyl)ethyl]propanamide?
The InChIKey is WKJBLBBUVNVZGU-MSOLQXFVSA-N. The full InChI is InChI=1S/C23H33N5O2/c1-4-24-21-14-22(26-16-25-21)28-13-5-6-18(15-28)7-12-23(29)27-17(2)19-8-10-20(30-3)11-9-19/h8-11,14,16-18H,4-7,12-13,15H2,1-3H3,(H,27,29)(H,24,25,26)/t17-,18+/m1/s1.
What are the key properties of 3-[(3S)-1-[6-(ethylamino)pyrimidin-4-yl]piperidin-3-yl]-N-[(1R)-1-(4-methoxyphenyl)ethyl]propanamide?
3-[(3S)-1-[6-(ethylamino)pyrimidin-4-yl]piperidin-3-yl]-N-[(1R)-1-(4-methoxyphenyl)ethyl]propanamide has a molecular weight of 411.55 g/mol, XLogP of 3.79, 9 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-[(1R)-1-(4-methoxyphenyl)ethyl]propanamide is sourced from PubChem (CID 98749572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).