7-chloro-8-fluoro-4-(4-methylpiperazin-1-yl)-2-methylsulfanylpyrido[4,3-d]pyrimidine

C13H15ClFN5S — CID 154644309

IUPAC7-chloro-8-fluoro-4-(4-methylpiperazin-1-yl)-2-methylsulfanylpyrido[4,3-d]pyrimidine
SMILESCSc1nc(N2CCN(C)CC2)c2cnc(Cl)c(F)c2n1
InChIInChI=1S/C13H15ClFN5S/c1-19-3-5-20(6-4-19)12-8-7-16-11(14)9(15)10(8)17-13(18-12)21-2/h7H,3-6H2,1-2H3
InChIKeyYUIPGSLTSLZZNJ-UHFFFAOYSA-N
MW327.82 g/mol
LogP2.29
Rot. Bonds2

About 7-chloro-8-fluoro-4-(4-methylpiperazin-1-yl)-2-methylsulfanylpyrido[4,3-d]pyrimidine

7-chloro-8-fluoro-4-(4-methylpiperazin-1-yl)-2-methylsulfanylpyrido[4,3-d]pyrimidine (PubChem CID 154644309) has the molecular formula C13H15ClFN5S and a molecular weight of 327.82 g/mol. Its IUPAC name is 7-chloro-8-fluoro-4-(4-methylpiperazin-1-yl)-2-methylsulfanylpyrido[4,3-d]pyrimidine.

Molecular Properties

Compound Name7-chloro-8-fluoro-4-(4-methylpiperazin-1-yl)-2-methylsulfanylpyrido[4,3-d]pyrimidine
PubChem CID154644309
Molecular FormulaC13H15ClFN5S
Molecular Weight327.82 g/mol
Exact Mass327.07
IUPAC Name7-chloro-8-fluoro-4-(4-methylpiperazin-1-yl)-2-methylsulfanylpyrido[4,3-d]pyrimidine
SMILESCSc1nc(N2CCN(C)CC2)c2cnc(Cl)c(F)c2n1
InChIInChI=1S/C13H15ClFN5S/c1-19-3-5-20(6-4-19)12-8-7-16-11(14)9(15)10(8)17-13(18-12)21-2/h7H,3-6H2,1-2H3
InChIKeyYUIPGSLTSLZZNJ-UHFFFAOYSA-N
XLogP2.29
TPSA45.15 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.82
LogP ≤ 52.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Related Compounds

2,4,7-Trichloro-8-fluoropyrido(4,3-d)pyrimidine
CID 154644243
5-Chloro-2-(methylsulfanyl)pyrido(4,3-d)pyrimidine
CID 71741586
7-Chloro-6-fluoro-2-methylsulfanylpyrido[2,3-d]pyrimidine
CID 22134691
4-[(2R)-4-(3-chloro-2-pyridinyl)-2-methylpiperazin-1-yl]-6-(4-fluorophenyl)-2-methylsulfanylpyrimidine
CID 57761142
4-Chloro-7-(5-(trifluoromethyl)pyridin-2-yl)-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidine
CID 59021480
4-Chloro-7-(3-(trifluoromethyl)pyridin-2-yl)-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidine
CID 59021481
4-[4-(3-Chloro-2-pyridinyl)-2-methylpiperazin-1-yl]-6-(4-fluorophenyl)-2-methylsulfanylpyrimidine
CID 68823507
5-(Difluoromethyl)-8-methyl-2-methylsulfanylpyrido[4,3-d]pyrimidine
CID 123286980
6-(Difluoromethyl)-2-methylsulfanyl-8-piperidin-1-ylpyrido[3,4-d]pyrimidine
CID 134555142
4-Chloro-8-fluoro-2-methylpyrido[4,3-d]pyrimidine
CID 135394745
6-(2-Chloro-6-fluorophenyl)-8-methyl-2-methylsulfanyl-5,7-dihydropyrimido[4,5-d]pyrimidine
CID 153958878
4,7-Dichloro-2-(difluoromethyl)-8-fluoropyrido[4,3-D]pyrimidine
CID 154643904

Frequently Asked Questions

What is the IUPAC name of 7-chloro-8-fluoro-4-(4-methylpiperazin-1-yl)-2-methylsulfanylpyrido[4,3-d]pyrimidine?
The IUPAC name of 7-chloro-8-fluoro-4-(4-methylpiperazin-1-yl)-2-methylsulfanylpyrido[4,3-d]pyrimidine (CID 154644309) is 7-chloro-8-fluoro-4-(4-methylpiperazin-1-yl)-2-methylsulfanylpyrido[4,3-d]pyrimidine.
What is the SMILES notation for 7-chloro-8-fluoro-4-(4-methylpiperazin-1-yl)-2-methylsulfanylpyrido[4,3-d]pyrimidine?
The canonical SMILES for 7-chloro-8-fluoro-4-(4-methylpiperazin-1-yl)-2-methylsulfanylpyrido[4,3-d]pyrimidine is CSc1nc(N2CCN(C)CC2)c2cnc(Cl)c(F)c2n1.
What is the InChIKey of 7-chloro-8-fluoro-4-(4-methylpiperazin-1-yl)-2-methylsulfanylpyrido[4,3-d]pyrimidine?
The InChIKey is YUIPGSLTSLZZNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15ClFN5S/c1-19-3-5-20(6-4-19)12-8-7-16-11(14)9(15)10(8)17-13(18-12)21-2/h7H,3-6H2,1-2H3.
What are the key properties of 7-chloro-8-fluoro-4-(4-methylpiperazin-1-yl)-2-methylsulfanylpyrido[4,3-d]pyrimidine?
7-chloro-8-fluoro-4-(4-methylpiperazin-1-yl)-2-methylsulfanylpyrido[4,3-d]pyrimidine has a molecular weight of 327.82 g/mol, XLogP of 2.29, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-chloro-8-fluoro-4-(4-methylpiperazin-1-yl)-2-methylsulfanylpyrido[4,3-d]pyrimidine is sourced from PubChem (CID 154644309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).