4-[5-(3,4-dichlorophenyl)-2-piperidin-4-yl-3-propylimidazol-4-yl]-N-[(1S)-1-phenylethyl]pyrimidin-2-amine

C29H32Cl2N6 — CID 10302214

IUPAC4-[5-(3,4-dichlorophenyl)-2-piperidin-4-yl-3-propylimidazol-4-yl]-N-[(1S)-1-phenylethyl]pyrimidin-2-amine
SMILESCCCn1c(C2CCNCC2)nc(-c2ccc(Cl)c(Cl)c2)c1-c1ccnc(N[C@@H](C)c2ccccc2)n1
InChIInChI=1S/C29H32Cl2N6/c1-3-17-37-27(25-13-16-33-29(35-25)34-19(2)20-7-5-4-6-8-20)26(22-9-10-23(30)24(31)18-22)36-28(37)21-11-14-32-15-12-21/h4-10,13,16,18-19,21,32H,3,11-12,14-15,17H2,1-2H3,(H,33,34,35)/t19-/m0/s1
InChIKeyHFJSRVJFRNQSFN-IBGZPJMESA-N
MW535.52 g/mol
LogP7.36
Rot. Bonds8

About 4-[5-(3,4-dichlorophenyl)-2-piperidin-4-yl-3-propylimidazol-4-yl]-N-[(1S)-1-phenylethyl]pyrimidin-2-amine

4-[5-(3,4-dichlorophenyl)-2-piperidin-4-yl-3-propylimidazol-4-yl]-N-[(1S)-1-phenylethyl]pyrimidin-2-amine (PubChem CID 10302214) has the molecular formula C29H32Cl2N6 and a molecular weight of 535.52 g/mol. Its IUPAC name is 4-[5-(3,4-dichlorophenyl)-2-piperidin-4-yl-3-propylimidazol-4-yl]-N-[(1S)-1-phenylethyl]pyrimidin-2-amine.

Molecular Properties

Compound Name4-[5-(3,4-dichlorophenyl)-2-piperidin-4-yl-3-propylimidazol-4-yl]-N-[(1S)-1-phenylethyl]pyrimidin-2-amine
PubChem CID10302214
Molecular FormulaC29H32Cl2N6
Molecular Weight535.52 g/mol
Exact Mass534.21
IUPAC Name4-[5-(3,4-dichlorophenyl)-2-piperidin-4-yl-3-propylimidazol-4-yl]-N-[(1S)-1-phenylethyl]pyrimidin-2-amine
SMILESCCCn1c(C2CCNCC2)nc(-c2ccc(Cl)c(Cl)c2)c1-c1ccnc(N[C@@H](C)c2ccccc2)n1
InChIInChI=1S/C29H32Cl2N6/c1-3-17-37-27(25-13-16-33-29(35-25)34-19(2)20-7-5-4-6-8-20)26(22-9-10-23(30)24(31)18-22)36-28(37)21-11-14-32-15-12-21/h4-10,13,16,18-19,21,32H,3,11-12,14-15,17H2,1-2H3,(H,33,34,35)/t19-/m0/s1
InChIKeyHFJSRVJFRNQSFN-IBGZPJMESA-N
XLogP7.36
TPSA67.66 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500535.52
LogP ≤ 57.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

4-[5-(3,4-dichlorophenyl)-2-(1-methylpiperidin-4-yl)-3-propylimidazol-4-yl]-N-[(1R)-1-phenylethyl]pyrimidin-2-amine
CID 10143926
N-cyclopropyl-4-[3-(cyclopropylmethyl)-5-(3,4-dichlorophenyl)-2-piperidin-4-ylimidazol-4-yl]pyrimidin-2-amine
CID 10121398
4-[3-methyl-2-piperidin-4-yl-5-(trifluoromethyl)imidazol-4-yl]-N-(1-phenylethyl)pyrimidin-2-amine
CID 174518583
4-[3-[2-[(5-chloro-1,2,4-oxadiazol-3-yl)methoxy]ethyl]-5-(3,4-dichlorophenyl)-2-piperidin-4-ylimidazol-4-yl]-N-cyclohexylpyrimidin-2-amine
CID 58264113
3-[1-[[5-[2-(cyclohexylamino)pyrimidin-4-yl]-4-(3,4-dichlorophenyl)-2-piperidin-4-ylimidazol-1-yl]methyl]cyclohexyl]propyl but-2-enoate
CID 123190998
4-[4-(4-fluorophenyl)-2-piperidin-4-yl-1,3-thiazol-5-yl]-N-(1-phenylethyl)pyrimidin-2-amine
CID 22486140
4-[3-methyl-5-(3-methylphenyl)-2-piperidin-4-ylimidazol-4-yl]-N-[(1S)-1-phenylethyl]pyridin-2-amine
CID 100915242
benzyl 4-[1-methyl-5-[2-[[(1R)-1-phenylethyl]amino]pyrimidin-4-yl]-4-[3-(trifluoromethyl)phenyl]imidazol-2-yl]piperidine-1-carboxylate
CID 10770417
1-[4-[3-(4-chlorophenyl)-4-[2-(1-phenylethylamino)pyrimidin-4-yl]-1H-pyrazol-5-yl]piperidin-1-yl]-2-hydroxyethanone
CID 22973140
4-(4-fluorophenyl)-1-methyl-5-[2-(1-phenylethylamino)pyrimidin-4-yl]-2,2-di(piperidin-4-yl)pyrazol-2-ium-3-one
CID 23449901
4-[4-(4-fluorophenyl)-2-(1-methylpiperidin-4-yl)-1,3-thiazol-5-yl]-N-(1-phenylethyl)pyrimidin-2-amine
CID 22486148
4-[5-(4-fluorophenyl)-3-(3,3,3-trifluoropropyl)imidazol-4-yl]-N-[(1S)-1-phenylethyl]pyrimidin-2-amine;sulfane
CID 163562723

Frequently Asked Questions

What is the IUPAC name of 4-[5-(3,4-dichlorophenyl)-2-piperidin-4-yl-3-propylimidazol-4-yl]-N-[(1S)-1-phenylethyl]pyrimidin-2-amine?
The IUPAC name of 4-[5-(3,4-dichlorophenyl)-2-piperidin-4-yl-3-propylimidazol-4-yl]-N-[(1S)-1-phenylethyl]pyrimidin-2-amine (CID 10302214) is 4-[5-(3,4-dichlorophenyl)-2-piperidin-4-yl-3-propylimidazol-4-yl]-N-[(1S)-1-phenylethyl]pyrimidin-2-amine.
What is the SMILES notation for 4-[5-(3,4-dichlorophenyl)-2-piperidin-4-yl-3-propylimidazol-4-yl]-N-[(1S)-1-phenylethyl]pyrimidin-2-amine?
The canonical SMILES for 4-[5-(3,4-dichlorophenyl)-2-piperidin-4-yl-3-propylimidazol-4-yl]-N-[(1S)-1-phenylethyl]pyrimidin-2-amine is CCCn1c(C2CCNCC2)nc(-c2ccc(Cl)c(Cl)c2)c1-c1ccnc(N[C@@H](C)c2ccccc2)n1.
What is the InChIKey of 4-[5-(3,4-dichlorophenyl)-2-piperidin-4-yl-3-propylimidazol-4-yl]-N-[(1S)-1-phenylethyl]pyrimidin-2-amine?
The InChIKey is HFJSRVJFRNQSFN-IBGZPJMESA-N. The full InChI is InChI=1S/C29H32Cl2N6/c1-3-17-37-27(25-13-16-33-29(35-25)34-19(2)20-7-5-4-6-8-20)26(22-9-10-23(30)24(31)18-22)36-28(37)21-11-14-32-15-12-21/h4-10,13,16,18-19,21,32H,3,11-12,14-15,17H2,1-2H3,(H,33,34,35)/t19-/m0/s1.
What are the key properties of 4-[5-(3,4-dichlorophenyl)-2-piperidin-4-yl-3-propylimidazol-4-yl]-N-[(1S)-1-phenylethyl]pyrimidin-2-amine?
4-[5-(3,4-dichlorophenyl)-2-piperidin-4-yl-3-propylimidazol-4-yl]-N-[(1S)-1-phenylethyl]pyrimidin-2-amine has a molecular weight of 535.52 g/mol, XLogP of 7.36, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-(3,4-dichlorophenyl)-2-piperidin-4-yl-3-propylimidazol-4-yl]-N-[(1S)-1-phenylethyl]pyrimidin-2-amine is sourced from PubChem (CID 10302214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).