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

C21H29N5O2 — CID 95102979

IUPAC3-[(3S)-1-[6-(ethylamino)pyrimidin-4-yl]piperidin-3-yl]-N-(4-methoxyphenyl)propanamide
SMILESCCNc1cc(N2CCC[C@@H](CCC(=O)Nc3ccc(OC)cc3)C2)ncn1
InChIInChI=1S/C21H29N5O2/c1-3-22-19-13-20(24-15-23-19)26-12-4-5-16(14-26)6-11-21(27)25-17-7-9-18(28-2)10-8-17/h7-10,13,15-16H,3-6,11-12,14H2,1-2H3,(H,25,27)(H,22,23,24)/t16-/m0/s1
InChIKeyRNKRGKSPNDBZOX-INIZCTEOSA-N
MW383.50 g/mol
LogP3.55
Rot. Bonds8

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

3-[(3S)-1-[6-(ethylamino)pyrimidin-4-yl]piperidin-3-yl]-N-(4-methoxyphenyl)propanamide (PubChem CID 95102979) has the molecular formula C21H29N5O2 and a molecular weight of 383.50 g/mol. Its IUPAC name is 3-[(3S)-1-[6-(ethylamino)pyrimidin-4-yl]piperidin-3-yl]-N-(4-methoxyphenyl)propanamide.

Molecular Properties

Compound Name3-[(3S)-1-[6-(ethylamino)pyrimidin-4-yl]piperidin-3-yl]-N-(4-methoxyphenyl)propanamide
PubChem CID95102979
Molecular FormulaC21H29N5O2
Molecular Weight383.50 g/mol
Exact Mass383.23
IUPAC Name3-[(3S)-1-[6-(ethylamino)pyrimidin-4-yl]piperidin-3-yl]-N-(4-methoxyphenyl)propanamide
SMILESCCNc1cc(N2CCC[C@@H](CCC(=O)Nc3ccc(OC)cc3)C2)ncn1
InChIInChI=1S/C21H29N5O2/c1-3-22-19-13-20(24-15-23-19)26-12-4-5-16(14-26)6-11-21(27)25-17-7-9-18(28-2)10-8-17/h7-10,13,15-16H,3-6,11-12,14H2,1-2H3,(H,25,27)(H,22,23,24)/t16-/m0/s1
InChIKeyRNKRGKSPNDBZOX-INIZCTEOSA-N
XLogP3.55
TPSA79.38 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.50
LogP ≤ 53.55
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-(4-ethoxyphenyl)-3-[(3R)-1-[6-(propylamino)pyrimidin-4-yl]piperidin-3-yl]propanamide
CID 95102864
3-[(3S)-1-[6-(ethylamino)pyrimidin-4-yl]piperidin-3-yl]-N-[(1R)-1-(4-methoxyphenyl)ethyl]propanamide
CID 98749572
N-(3-methoxyphenyl)-3-[1-[6-(propylamino)pyrimidin-4-yl]piperidin-3-yl]propanamide
CID 53174306
3-[(3S)-1-[6-(ethylamino)pyrimidin-4-yl]piperidin-3-yl]-N-(2-methoxy-5-methylphenyl)propanamide
CID 95102997
3-[(3R)-1-[6-(cyclopropylamino)pyrimidin-4-yl]piperidin-3-yl]-N-(3-methoxyphenyl)propanamide
CID 95103263
N-(2,3-dimethylphenyl)-3-[1-[6-(ethylamino)pyrimidin-4-yl]piperidin-3-yl]propanamide
CID 53174391
3-[(3S)-1-[6-(cyclopropylamino)pyrimidin-4-yl]piperidin-3-yl]-N-(2,4-dimethoxyphenyl)propanamide
CID 95103212
3-[(3R)-1-[6-(ethylamino)pyrimidin-4-yl]piperidin-3-yl]-N-(3-methylbutyl)propanamide
CID 95102952
N-(3-methylphenyl)-3-[(3R)-1-[6-(propylamino)pyrimidin-4-yl]piperidin-3-yl]propanamide
CID 95102785
N-[(4-chlorophenyl)methyl]-3-[(3R)-1-[6-(ethylamino)pyrimidin-4-yl]piperidin-3-yl]propanamide
CID 95103026
tert-butyl 4-[3-[(3R)-1-[6-(ethylamino)pyrimidin-4-yl]piperidin-3-yl]propanoyl]piperazine-1-carboxylate
CID 95103020

Frequently Asked Questions

What is the IUPAC name of 3-[(3S)-1-[6-(ethylamino)pyrimidin-4-yl]piperidin-3-yl]-N-(4-methoxyphenyl)propanamide?
The IUPAC name of 3-[(3S)-1-[6-(ethylamino)pyrimidin-4-yl]piperidin-3-yl]-N-(4-methoxyphenyl)propanamide (CID 95102979) is 3-[(3S)-1-[6-(ethylamino)pyrimidin-4-yl]piperidin-3-yl]-N-(4-methoxyphenyl)propanamide.
What is the SMILES notation for 3-[(3S)-1-[6-(ethylamino)pyrimidin-4-yl]piperidin-3-yl]-N-(4-methoxyphenyl)propanamide?
The canonical SMILES for 3-[(3S)-1-[6-(ethylamino)pyrimidin-4-yl]piperidin-3-yl]-N-(4-methoxyphenyl)propanamide is CCNc1cc(N2CCC[C@@H](CCC(=O)Nc3ccc(OC)cc3)C2)ncn1.
What is the InChIKey of 3-[(3S)-1-[6-(ethylamino)pyrimidin-4-yl]piperidin-3-yl]-N-(4-methoxyphenyl)propanamide?
The InChIKey is RNKRGKSPNDBZOX-INIZCTEOSA-N. The full InChI is InChI=1S/C21H29N5O2/c1-3-22-19-13-20(24-15-23-19)26-12-4-5-16(14-26)6-11-21(27)25-17-7-9-18(28-2)10-8-17/h7-10,13,15-16H,3-6,11-12,14H2,1-2H3,(H,25,27)(H,22,23,24)/t16-/m0/s1.
What are the key properties of 3-[(3S)-1-[6-(ethylamino)pyrimidin-4-yl]piperidin-3-yl]-N-(4-methoxyphenyl)propanamide?
3-[(3S)-1-[6-(ethylamino)pyrimidin-4-yl]piperidin-3-yl]-N-(4-methoxyphenyl)propanamide has a molecular weight of 383.50 g/mol, XLogP of 3.55, 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-(4-methoxyphenyl)propanamide is sourced from PubChem (CID 95102979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).