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

C21H21ClFN5S — CID 68823507

IUPAC4-[4-(3-chloro-2-pyridinyl)-2-methylpiperazin-1-yl]-6-(4-fluorophenyl)-2-methylsulfanylpyrimidine
SMILESCSc1nc(-c2ccc(F)cc2)cc(N2CCN(c3ncccc3Cl)CC2C)n1
InChIInChI=1S/C21H21ClFN5S/c1-14-13-27(20-17(22)4-3-9-24-20)10-11-28(14)19-12-18(25-21(26-19)29-2)15-5-7-16(23)8-6-15/h3-9,12,14H,10-11,13H2,1-2H3
InChIKeyOAWMSQBUGSGHEZ-UHFFFAOYSA-N
MW429.95 g/mol
LogP4.77
Rot. Bonds4

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

4-[4-(3-chloro-2-pyridinyl)-2-methylpiperazin-1-yl]-6-(4-fluorophenyl)-2-methylsulfanylpyrimidine (PubChem CID 68823507) has the molecular formula C21H21ClFN5S and a molecular weight of 429.95 g/mol. Its IUPAC name is 4-[4-(3-chloro-2-pyridinyl)-2-methylpiperazin-1-yl]-6-(4-fluorophenyl)-2-methylsulfanylpyrimidine.

Molecular Properties

Compound Name4-[4-(3-chloro-2-pyridinyl)-2-methylpiperazin-1-yl]-6-(4-fluorophenyl)-2-methylsulfanylpyrimidine
PubChem CID68823507
Molecular FormulaC21H21ClFN5S
Molecular Weight429.95 g/mol
Exact Mass429.12
IUPAC Name4-[4-(3-chloro-2-pyridinyl)-2-methylpiperazin-1-yl]-6-(4-fluorophenyl)-2-methylsulfanylpyrimidine
SMILESCSc1nc(-c2ccc(F)cc2)cc(N2CCN(c3ncccc3Cl)CC2C)n1
InChIInChI=1S/C21H21ClFN5S/c1-14-13-27(20-17(22)4-3-9-24-20)10-11-28(14)19-12-18(25-21(26-19)29-2)15-5-7-16(23)8-6-15/h3-9,12,14H,10-11,13H2,1-2H3
InChIKeyOAWMSQBUGSGHEZ-UHFFFAOYSA-N
XLogP4.77
TPSA45.15 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.95
LogP ≤ 54.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[4-(3-chloro-2-pyridinyl)-2-methylpiperazin-1-yl]-6-(4-fluorophenyl)-2-methylsulfanylpyrimidine?
The IUPAC name of 4-[4-(3-chloro-2-pyridinyl)-2-methylpiperazin-1-yl]-6-(4-fluorophenyl)-2-methylsulfanylpyrimidine (CID 68823507) is 4-[4-(3-chloro-2-pyridinyl)-2-methylpiperazin-1-yl]-6-(4-fluorophenyl)-2-methylsulfanylpyrimidine.
What is the SMILES notation for 4-[4-(3-chloro-2-pyridinyl)-2-methylpiperazin-1-yl]-6-(4-fluorophenyl)-2-methylsulfanylpyrimidine?
The canonical SMILES for 4-[4-(3-chloro-2-pyridinyl)-2-methylpiperazin-1-yl]-6-(4-fluorophenyl)-2-methylsulfanylpyrimidine is CSc1nc(-c2ccc(F)cc2)cc(N2CCN(c3ncccc3Cl)CC2C)n1.
What is the InChIKey of 4-[4-(3-chloro-2-pyridinyl)-2-methylpiperazin-1-yl]-6-(4-fluorophenyl)-2-methylsulfanylpyrimidine?
The InChIKey is OAWMSQBUGSGHEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21ClFN5S/c1-14-13-27(20-17(22)4-3-9-24-20)10-11-28(14)19-12-18(25-21(26-19)29-2)15-5-7-16(23)8-6-15/h3-9,12,14H,10-11,13H2,1-2H3.
What are the key properties of 4-[4-(3-chloro-2-pyridinyl)-2-methylpiperazin-1-yl]-6-(4-fluorophenyl)-2-methylsulfanylpyrimidine?
4-[4-(3-chloro-2-pyridinyl)-2-methylpiperazin-1-yl]-6-(4-fluorophenyl)-2-methylsulfanylpyrimidine has a molecular weight of 429.95 g/mol, XLogP of 4.77, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(3-chloro-2-pyridinyl)-2-methylpiperazin-1-yl]-6-(4-fluorophenyl)-2-methylsulfanylpyrimidine is sourced from PubChem (CID 68823507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).