N-[(3-chlorophenyl)methyl]-4-[5-(4-fluorophenyl)-3-(1-methylpiperidin-4-yl)imidazol-4-yl]pyrimidin-2-amine

C26H26ClFN6 — CID 15838855

IUPACN-[(3-chlorophenyl)methyl]-4-[5-(4-fluorophenyl)-3-(1-methylpiperidin-4-yl)imidazol-4-yl]pyrimidin-2-amine
SMILESCN1CCC(n2cnc(-c3ccc(F)cc3)c2-c2ccnc(NCc3cccc(Cl)c3)n2)CC1
InChIInChI=1S/C26H26ClFN6/c1-33-13-10-22(11-14-33)34-17-31-24(19-5-7-21(28)8-6-19)25(34)23-9-12-29-26(32-23)30-16-18-3-2-4-20(27)15-18/h2-9,12,15,17,22H,10-11,13-14,16H2,1H3,(H,29,30,32)
InChIKeyGMZPYKCSBYHARB-UHFFFAOYSA-N
MW476.99 g/mol
LogP5.68
Rot. Bonds6

About N-[(3-chlorophenyl)methyl]-4-[5-(4-fluorophenyl)-3-(1-methylpiperidin-4-yl)imidazol-4-yl]pyrimidin-2-amine

N-[(3-chlorophenyl)methyl]-4-[5-(4-fluorophenyl)-3-(1-methylpiperidin-4-yl)imidazol-4-yl]pyrimidin-2-amine (PubChem CID 15838855) has the molecular formula C26H26ClFN6 and a molecular weight of 476.99 g/mol. Its IUPAC name is N-[(3-chlorophenyl)methyl]-4-[5-(4-fluorophenyl)-3-(1-methylpiperidin-4-yl)imidazol-4-yl]pyrimidin-2-amine.

Molecular Properties

Compound NameN-[(3-chlorophenyl)methyl]-4-[5-(4-fluorophenyl)-3-(1-methylpiperidin-4-yl)imidazol-4-yl]pyrimidin-2-amine
PubChem CID15838855
Molecular FormulaC26H26ClFN6
Molecular Weight476.99 g/mol
Exact Mass476.19
IUPAC NameN-[(3-chlorophenyl)methyl]-4-[5-(4-fluorophenyl)-3-(1-methylpiperidin-4-yl)imidazol-4-yl]pyrimidin-2-amine
SMILESCN1CCC(n2cnc(-c3ccc(F)cc3)c2-c2ccnc(NCc3cccc(Cl)c3)n2)CC1
InChIInChI=1S/C26H26ClFN6/c1-33-13-10-22(11-14-33)34-17-31-24(19-5-7-21(28)8-6-19)25(34)23-9-12-29-26(32-23)30-16-18-3-2-4-20(27)15-18/h2-9,12,15,17,22H,10-11,13-14,16H2,1H3,(H,29,30,32)
InChIKeyGMZPYKCSBYHARB-UHFFFAOYSA-N
XLogP5.68
TPSA58.87 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500476.99
LogP ≤ 55.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[(3-chlorophenyl)methyl]-4-[5-(4-fluorophenyl)-3-(1-methylpiperidin-4-yl)imidazol-4-yl]pyrimidin-2-amine?
The IUPAC name of N-[(3-chlorophenyl)methyl]-4-[5-(4-fluorophenyl)-3-(1-methylpiperidin-4-yl)imidazol-4-yl]pyrimidin-2-amine (CID 15838855) is N-[(3-chlorophenyl)methyl]-4-[5-(4-fluorophenyl)-3-(1-methylpiperidin-4-yl)imidazol-4-yl]pyrimidin-2-amine.
What is the SMILES notation for N-[(3-chlorophenyl)methyl]-4-[5-(4-fluorophenyl)-3-(1-methylpiperidin-4-yl)imidazol-4-yl]pyrimidin-2-amine?
The canonical SMILES for N-[(3-chlorophenyl)methyl]-4-[5-(4-fluorophenyl)-3-(1-methylpiperidin-4-yl)imidazol-4-yl]pyrimidin-2-amine is CN1CCC(n2cnc(-c3ccc(F)cc3)c2-c2ccnc(NCc3cccc(Cl)c3)n2)CC1.
What is the InChIKey of N-[(3-chlorophenyl)methyl]-4-[5-(4-fluorophenyl)-3-(1-methylpiperidin-4-yl)imidazol-4-yl]pyrimidin-2-amine?
The InChIKey is GMZPYKCSBYHARB-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26ClFN6/c1-33-13-10-22(11-14-33)34-17-31-24(19-5-7-21(28)8-6-19)25(34)23-9-12-29-26(32-23)30-16-18-3-2-4-20(27)15-18/h2-9,12,15,17,22H,10-11,13-14,16H2,1H3,(H,29,30,32).
What are the key properties of N-[(3-chlorophenyl)methyl]-4-[5-(4-fluorophenyl)-3-(1-methylpiperidin-4-yl)imidazol-4-yl]pyrimidin-2-amine?
N-[(3-chlorophenyl)methyl]-4-[5-(4-fluorophenyl)-3-(1-methylpiperidin-4-yl)imidazol-4-yl]pyrimidin-2-amine has a molecular weight of 476.99 g/mol, XLogP of 5.68, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-chlorophenyl)methyl]-4-[5-(4-fluorophenyl)-3-(1-methylpiperidin-4-yl)imidazol-4-yl]pyrimidin-2-amine is sourced from PubChem (CID 15838855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).