4-(3-chloro-4-fluorophenyl)-6-[4-(3-chloro-2-pyridinyl)-2-methylpiperazin-1-yl]-2-(4-propylpiperazin-1-yl)pyrimidine

C27H32Cl2FN7 — CID 90743821

IUPAC4-(3-chloro-4-fluorophenyl)-6-[4-(3-chloro-2-pyridinyl)-2-methylpiperazin-1-yl]-2-(4-propylpiperazin-1-yl)pyrimidine
SMILESCCCN1CCN(c2nc(-c3ccc(F)c(Cl)c3)cc(N3CCN(c4ncccc4Cl)CC3C)n2)CC1
InChIInChI=1S/C27H32Cl2FN7/c1-3-9-34-10-12-35(13-11-34)27-32-24(20-6-7-23(30)22(29)16-20)17-25(33-27)37-15-14-36(18-19(37)2)26-21(28)5-4-8-31-26/h4-8,16-17,19H,3,9-15,18H2,1-2H3
InChIKeyBOZSUHZIFHTQIB-UHFFFAOYSA-N
MW544.51 g/mol
LogP5.23
Rot. Bonds6

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

4-(3-chloro-4-fluorophenyl)-6-[4-(3-chloro-2-pyridinyl)-2-methylpiperazin-1-yl]-2-(4-propylpiperazin-1-yl)pyrimidine (PubChem CID 90743821) has the molecular formula C27H32Cl2FN7 and a molecular weight of 544.51 g/mol. Its IUPAC name is 4-(3-chloro-4-fluorophenyl)-6-[4-(3-chloro-2-pyridinyl)-2-methylpiperazin-1-yl]-2-(4-propylpiperazin-1-yl)pyrimidine.

Molecular Properties

Compound Name4-(3-chloro-4-fluorophenyl)-6-[4-(3-chloro-2-pyridinyl)-2-methylpiperazin-1-yl]-2-(4-propylpiperazin-1-yl)pyrimidine
PubChem CID90743821
Molecular FormulaC27H32Cl2FN7
Molecular Weight544.51 g/mol
Exact Mass543.21
IUPAC Name4-(3-chloro-4-fluorophenyl)-6-[4-(3-chloro-2-pyridinyl)-2-methylpiperazin-1-yl]-2-(4-propylpiperazin-1-yl)pyrimidine
SMILESCCCN1CCN(c2nc(-c3ccc(F)c(Cl)c3)cc(N3CCN(c4ncccc4Cl)CC3C)n2)CC1
InChIInChI=1S/C27H32Cl2FN7/c1-3-9-34-10-12-35(13-11-34)27-32-24(20-6-7-23(30)22(29)16-20)17-25(33-27)37-15-14-36(18-19(37)2)26-21(28)5-4-8-31-26/h4-8,16-17,19H,3,9-15,18H2,1-2H3
InChIKeyBOZSUHZIFHTQIB-UHFFFAOYSA-N
XLogP5.23
TPSA51.63 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500544.51
LogP ≤ 55.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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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-(4-propylpiperazin-1-yl)pyrimidine?
The IUPAC name of 4-(3-chloro-4-fluorophenyl)-6-[4-(3-chloro-2-pyridinyl)-2-methylpiperazin-1-yl]-2-(4-propylpiperazin-1-yl)pyrimidine (CID 90743821) is 4-(3-chloro-4-fluorophenyl)-6-[4-(3-chloro-2-pyridinyl)-2-methylpiperazin-1-yl]-2-(4-propylpiperazin-1-yl)pyrimidine.
What is the SMILES notation for 4-(3-chloro-4-fluorophenyl)-6-[4-(3-chloro-2-pyridinyl)-2-methylpiperazin-1-yl]-2-(4-propylpiperazin-1-yl)pyrimidine?
The canonical SMILES for 4-(3-chloro-4-fluorophenyl)-6-[4-(3-chloro-2-pyridinyl)-2-methylpiperazin-1-yl]-2-(4-propylpiperazin-1-yl)pyrimidine is CCCN1CCN(c2nc(-c3ccc(F)c(Cl)c3)cc(N3CCN(c4ncccc4Cl)CC3C)n2)CC1.
What is the InChIKey of 4-(3-chloro-4-fluorophenyl)-6-[4-(3-chloro-2-pyridinyl)-2-methylpiperazin-1-yl]-2-(4-propylpiperazin-1-yl)pyrimidine?
The InChIKey is BOZSUHZIFHTQIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H32Cl2FN7/c1-3-9-34-10-12-35(13-11-34)27-32-24(20-6-7-23(30)22(29)16-20)17-25(33-27)37-15-14-36(18-19(37)2)26-21(28)5-4-8-31-26/h4-8,16-17,19H,3,9-15,18H2,1-2H3.
What are the key properties of 4-(3-chloro-4-fluorophenyl)-6-[4-(3-chloro-2-pyridinyl)-2-methylpiperazin-1-yl]-2-(4-propylpiperazin-1-yl)pyrimidine?
4-(3-chloro-4-fluorophenyl)-6-[4-(3-chloro-2-pyridinyl)-2-methylpiperazin-1-yl]-2-(4-propylpiperazin-1-yl)pyrimidine has a molecular weight of 544.51 g/mol, XLogP of 5.23, 6 rotatable bonds, 0 hydrogen bond donors, and 7 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-(4-propylpiperazin-1-yl)pyrimidine is sourced from PubChem (CID 90743821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).