N-[(4-chlorophenyl)methyl]-3-[(3R)-1-[6-(ethylamino)pyrimidin-4-yl]piperidin-3-yl]propanamide

C21H28ClN5O — CID 95103026

IUPACN-[(4-chlorophenyl)methyl]-3-[(3R)-1-[6-(ethylamino)pyrimidin-4-yl]piperidin-3-yl]propanamide
SMILESCCNc1cc(N2CCC[C@H](CCC(=O)NCc3ccc(Cl)cc3)C2)ncn1
InChIInChI=1S/C21H28ClN5O/c1-2-23-19-12-20(26-15-25-19)27-11-3-4-17(14-27)7-10-21(28)24-13-16-5-8-18(22)9-6-16/h5-6,8-9,12,15,17H,2-4,7,10-11,13-14H2,1H3,(H,24,28)(H,23,25,26)/t17-/m1/s1
InChIKeySAKGVYSBLPEFQS-QGZVFWFLSA-N
MW401.94 g/mol
LogP3.87
Rot. Bonds8

About N-[(4-chlorophenyl)methyl]-3-[(3R)-1-[6-(ethylamino)pyrimidin-4-yl]piperidin-3-yl]propanamide

N-[(4-chlorophenyl)methyl]-3-[(3R)-1-[6-(ethylamino)pyrimidin-4-yl]piperidin-3-yl]propanamide (PubChem CID 95103026) has the molecular formula C21H28ClN5O and a molecular weight of 401.94 g/mol. Its IUPAC name is N-[(4-chlorophenyl)methyl]-3-[(3R)-1-[6-(ethylamino)pyrimidin-4-yl]piperidin-3-yl]propanamide.

Molecular Properties

Compound NameN-[(4-chlorophenyl)methyl]-3-[(3R)-1-[6-(ethylamino)pyrimidin-4-yl]piperidin-3-yl]propanamide
PubChem CID95103026
Molecular FormulaC21H28ClN5O
Molecular Weight401.94 g/mol
Exact Mass401.20
IUPAC NameN-[(4-chlorophenyl)methyl]-3-[(3R)-1-[6-(ethylamino)pyrimidin-4-yl]piperidin-3-yl]propanamide
SMILESCCNc1cc(N2CCC[C@H](CCC(=O)NCc3ccc(Cl)cc3)C2)ncn1
InChIInChI=1S/C21H28ClN5O/c1-2-23-19-12-20(26-15-25-19)27-11-3-4-17(14-27)7-10-21(28)24-13-16-5-8-18(22)9-6-16/h5-6,8-9,12,15,17H,2-4,7,10-11,13-14H2,1H3,(H,24,28)(H,23,25,26)/t17-/m1/s1
InChIKeySAKGVYSBLPEFQS-QGZVFWFLSA-N
XLogP3.87
TPSA70.15 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.94
LogP ≤ 53.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

3-[(3R)-1-[6-(ethylamino)pyrimidin-4-yl]piperidin-3-yl]-N-(3-methylbutyl)propanamide
CID 95102952
3-[(3R)-1-[6-(cyclopropylamino)pyrimidin-4-yl]piperidin-3-yl]-N-[(4-fluorophenyl)methyl]propanamide
CID 95103173
3-[(3R)-1-[6-(ethylamino)pyrimidin-4-yl]piperidin-3-yl]-N-[[(2S)-1-ethylpyrrolidin-2-yl]methyl]propanamide
CID 95103024
N-[(3-fluorophenyl)methyl]-3-[(3S)-1-[6-(propylamino)pyrimidin-4-yl]piperidin-3-yl]propanamide
CID 95102834
N-(1-benzylpiperidin-4-yl)-3-[(3S)-1-[6-(ethylamino)pyrimidin-4-yl]piperidin-3-yl]propanamide
CID 95102969
3-[(3S)-1-[6-(ethylamino)pyrimidin-4-yl]piperidin-3-yl]-N-(4-methoxyphenyl)propanamide
CID 95102979
N-[(2,4-difluorophenyl)methyl]-3-[(3R)-1-[6-(propylamino)pyrimidin-4-yl]piperidin-3-yl]propanamide
CID 95102837
N-butyl-3-[(3S)-1-[6-(propylamino)pyrimidin-4-yl]piperidin-3-yl]propanamide
CID 95102904
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
N-benzyl-3-[(3R)-1-[6-(ethylamino)pyrimidin-4-yl]piperidin-3-yl]-N-methylpropanamide
CID 95103044
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 N-[(4-chlorophenyl)methyl]-3-[(3R)-1-[6-(ethylamino)pyrimidin-4-yl]piperidin-3-yl]propanamide?
The IUPAC name of N-[(4-chlorophenyl)methyl]-3-[(3R)-1-[6-(ethylamino)pyrimidin-4-yl]piperidin-3-yl]propanamide (CID 95103026) is N-[(4-chlorophenyl)methyl]-3-[(3R)-1-[6-(ethylamino)pyrimidin-4-yl]piperidin-3-yl]propanamide.
What is the SMILES notation for N-[(4-chlorophenyl)methyl]-3-[(3R)-1-[6-(ethylamino)pyrimidin-4-yl]piperidin-3-yl]propanamide?
The canonical SMILES for N-[(4-chlorophenyl)methyl]-3-[(3R)-1-[6-(ethylamino)pyrimidin-4-yl]piperidin-3-yl]propanamide is CCNc1cc(N2CCC[C@H](CCC(=O)NCc3ccc(Cl)cc3)C2)ncn1.
What is the InChIKey of N-[(4-chlorophenyl)methyl]-3-[(3R)-1-[6-(ethylamino)pyrimidin-4-yl]piperidin-3-yl]propanamide?
The InChIKey is SAKGVYSBLPEFQS-QGZVFWFLSA-N. The full InChI is InChI=1S/C21H28ClN5O/c1-2-23-19-12-20(26-15-25-19)27-11-3-4-17(14-27)7-10-21(28)24-13-16-5-8-18(22)9-6-16/h5-6,8-9,12,15,17H,2-4,7,10-11,13-14H2,1H3,(H,24,28)(H,23,25,26)/t17-/m1/s1.
What are the key properties of N-[(4-chlorophenyl)methyl]-3-[(3R)-1-[6-(ethylamino)pyrimidin-4-yl]piperidin-3-yl]propanamide?
N-[(4-chlorophenyl)methyl]-3-[(3R)-1-[6-(ethylamino)pyrimidin-4-yl]piperidin-3-yl]propanamide has a molecular weight of 401.94 g/mol, XLogP of 3.87, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-chlorophenyl)methyl]-3-[(3R)-1-[6-(ethylamino)pyrimidin-4-yl]piperidin-3-yl]propanamide is sourced from PubChem (CID 95103026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).