4-(3-chloro-4-fluorophenyl)-6-[4-(3-chloro-2-pyridinyl)-2-methylpiperazin-1-yl]-2-piperidin-1-ylpyrimidine

C25H27Cl2FN6 — CID 90804679

IUPAC4-(3-chloro-4-fluorophenyl)-6-[4-(3-chloro-2-pyridinyl)-2-methylpiperazin-1-yl]-2-piperidin-1-ylpyrimidine
SMILESCC1CN(c2ncccc2Cl)CCN1c1cc(-c2ccc(F)c(Cl)c2)nc(N2CCCCC2)n1
InChIInChI=1S/C25H27Cl2FN6/c1-17-16-33(24-19(26)6-5-9-29-24)12-13-34(17)23-15-22(18-7-8-21(28)20(27)14-18)30-25(31-23)32-10-3-2-4-11-32/h5-9,14-15,17H,2-4,10-13,16H2,1H3
InChIKeyPHVDCJHQMLUVKV-UHFFFAOYSA-N
MW501.44 g/mol
LogP5.69
Rot. Bonds4

About 4-(3-chloro-4-fluorophenyl)-6-[4-(3-chloro-2-pyridinyl)-2-methylpiperazin-1-yl]-2-piperidin-1-ylpyrimidine

4-(3-chloro-4-fluorophenyl)-6-[4-(3-chloro-2-pyridinyl)-2-methylpiperazin-1-yl]-2-piperidin-1-ylpyrimidine (PubChem CID 90804679) has the molecular formula C25H27Cl2FN6 and a molecular weight of 501.44 g/mol. Its IUPAC name is 4-(3-chloro-4-fluorophenyl)-6-[4-(3-chloro-2-pyridinyl)-2-methylpiperazin-1-yl]-2-piperidin-1-ylpyrimidine.

Molecular Properties

Compound Name4-(3-chloro-4-fluorophenyl)-6-[4-(3-chloro-2-pyridinyl)-2-methylpiperazin-1-yl]-2-piperidin-1-ylpyrimidine
PubChem CID90804679
Molecular FormulaC25H27Cl2FN6
Molecular Weight501.44 g/mol
Exact Mass500.17
IUPAC Name4-(3-chloro-4-fluorophenyl)-6-[4-(3-chloro-2-pyridinyl)-2-methylpiperazin-1-yl]-2-piperidin-1-ylpyrimidine
SMILESCC1CN(c2ncccc2Cl)CCN1c1cc(-c2ccc(F)c(Cl)c2)nc(N2CCCCC2)n1
InChIInChI=1S/C25H27Cl2FN6/c1-17-16-33(24-19(26)6-5-9-29-24)12-13-34(17)23-15-22(18-7-8-21(28)20(27)14-18)30-25(31-23)32-10-3-2-4-11-32/h5-9,14-15,17H,2-4,10-13,16H2,1H3
InChIKeyPHVDCJHQMLUVKV-UHFFFAOYSA-N
XLogP5.69
TPSA48.39 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500501.44
LogP ≤ 55.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-(3-chloro-4-fluorophenyl)-6-[4-(3-chloro-2-pyridinyl)-2-methylpiperazin-1-yl]-2-piperidin-1-ylpyrimidine?
The IUPAC name of 4-(3-chloro-4-fluorophenyl)-6-[4-(3-chloro-2-pyridinyl)-2-methylpiperazin-1-yl]-2-piperidin-1-ylpyrimidine (CID 90804679) is 4-(3-chloro-4-fluorophenyl)-6-[4-(3-chloro-2-pyridinyl)-2-methylpiperazin-1-yl]-2-piperidin-1-ylpyrimidine.
What is the SMILES notation for 4-(3-chloro-4-fluorophenyl)-6-[4-(3-chloro-2-pyridinyl)-2-methylpiperazin-1-yl]-2-piperidin-1-ylpyrimidine?
The canonical SMILES for 4-(3-chloro-4-fluorophenyl)-6-[4-(3-chloro-2-pyridinyl)-2-methylpiperazin-1-yl]-2-piperidin-1-ylpyrimidine is CC1CN(c2ncccc2Cl)CCN1c1cc(-c2ccc(F)c(Cl)c2)nc(N2CCCCC2)n1.
What is the InChIKey of 4-(3-chloro-4-fluorophenyl)-6-[4-(3-chloro-2-pyridinyl)-2-methylpiperazin-1-yl]-2-piperidin-1-ylpyrimidine?
The InChIKey is PHVDCJHQMLUVKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27Cl2FN6/c1-17-16-33(24-19(26)6-5-9-29-24)12-13-34(17)23-15-22(18-7-8-21(28)20(27)14-18)30-25(31-23)32-10-3-2-4-11-32/h5-9,14-15,17H,2-4,10-13,16H2,1H3.
What are the key properties of 4-(3-chloro-4-fluorophenyl)-6-[4-(3-chloro-2-pyridinyl)-2-methylpiperazin-1-yl]-2-piperidin-1-ylpyrimidine?
4-(3-chloro-4-fluorophenyl)-6-[4-(3-chloro-2-pyridinyl)-2-methylpiperazin-1-yl]-2-piperidin-1-ylpyrimidine has a molecular weight of 501.44 g/mol, XLogP of 5.69, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-chloro-4-fluorophenyl)-6-[4-(3-chloro-2-pyridinyl)-2-methylpiperazin-1-yl]-2-piperidin-1-ylpyrimidine is sourced from PubChem (CID 90804679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).