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4-[4-[6-(difluoromethyl)-2-methylsulfanylpyrimidin-4-yl]piperazin-1-yl]-2-methylpyrido[3,4-d]pyrimidine

C18H19F2N7S — CID 155798953

Data last refreshed: (MolForge compound catalog, from PubChem)

IUPAC4-[4-[6-(difluoromethyl)-2-methylsulfanylpyrimidin-4-yl]piperazin-1-yl]-2-methylpyrido[3,4-d]pyrimidine
SMILESCSc1nc(C(F)F)cc(N2CCN(c3nc(C)nc4cnccc34)CC2)n1
InChIInChI=1S/C18H19F2N7S/c1-11-22-14-10-21-4-3-12(14)17(23-11)27-7-5-26(6-8-27)15-9-13(16(19)20)24-18(25-15)28-2/h3-4,9-10,16H,5-8H2,1-2H3
InChIKeyRGYNDEAQXKMRFA-UHFFFAOYSA-N
MW403.46 g/mol
LogP3.11
Rot. Bonds4

About 4-[4-[6-(difluoromethyl)-2-methylsulfanylpyrimidin-4-yl]piperazin-1-yl]-2-methylpyrido[3,4-d]pyrimidine

4-[4-[6-(difluoromethyl)-2-methylsulfanylpyrimidin-4-yl]piperazin-1-yl]-2-methylpyrido[3,4-d]pyrimidine (PubChem CID 155798953) has the molecular formula C18H19F2N7S and a molecular weight of 403.46 g/mol. Its IUPAC name is 4-[4-[6-(difluoromethyl)-2-methylsulfanylpyrimidin-4-yl]piperazin-1-yl]-2-methylpyrido[3,4-d]pyrimidine.

Molecular Properties

Compound Name4-[4-[6-(difluoromethyl)-2-methylsulfanylpyrimidin-4-yl]piperazin-1-yl]-2-methylpyrido[3,4-d]pyrimidine
PubChem CID155798953
Molecular FormulaC18H19F2N7S
Molecular Weight403.46 g/mol
Exact Mass403.14
IUPAC Name4-[4-[6-(difluoromethyl)-2-methylsulfanylpyrimidin-4-yl]piperazin-1-yl]-2-methylpyrido[3,4-d]pyrimidine
SMILESCSc1nc(C(F)F)cc(N2CCN(c3nc(C)nc4cnccc34)CC2)n1
InChIInChI=1S/C18H19F2N7S/c1-11-22-14-10-21-4-3-12(14)17(23-11)27-7-5-26(6-8-27)15-9-13(16(19)20)24-18(25-15)28-2/h3-4,9-10,16H,5-8H2,1-2H3
InChIKeyRGYNDEAQXKMRFA-UHFFFAOYSA-N
XLogP3.11
TPSA70.93 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.46
LogP ≤ 53.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 4-[4-[6-(difluoromethyl)-2-methylsulfanylpyrimidin-4-yl]piperazin-1-yl]-2-methylpyrido[3,4-d]pyrimidine?
The IUPAC name of 4-[4-[6-(difluoromethyl)-2-methylsulfanylpyrimidin-4-yl]piperazin-1-yl]-2-methylpyrido[3,4-d]pyrimidine (CID 155798953) is 4-[4-[6-(difluoromethyl)-2-methylsulfanylpyrimidin-4-yl]piperazin-1-yl]-2-methylpyrido[3,4-d]pyrimidine.
What is the SMILES notation for 4-[4-[6-(difluoromethyl)-2-methylsulfanylpyrimidin-4-yl]piperazin-1-yl]-2-methylpyrido[3,4-d]pyrimidine?
The canonical SMILES for 4-[4-[6-(difluoromethyl)-2-methylsulfanylpyrimidin-4-yl]piperazin-1-yl]-2-methylpyrido[3,4-d]pyrimidine is CSc1nc(C(F)F)cc(N2CCN(c3nc(C)nc4cnccc34)CC2)n1.
What is the InChIKey of 4-[4-[6-(difluoromethyl)-2-methylsulfanylpyrimidin-4-yl]piperazin-1-yl]-2-methylpyrido[3,4-d]pyrimidine?
The InChIKey is RGYNDEAQXKMRFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19F2N7S/c1-11-22-14-10-21-4-3-12(14)17(23-11)27-7-5-26(6-8-27)15-9-13(16(19)20)24-18(25-15)28-2/h3-4,9-10,16H,5-8H2,1-2H3.
What are the key properties of 4-[4-[6-(difluoromethyl)-2-methylsulfanylpyrimidin-4-yl]piperazin-1-yl]-2-methylpyrido[3,4-d]pyrimidine?
4-[4-[6-(difluoromethyl)-2-methylsulfanylpyrimidin-4-yl]piperazin-1-yl]-2-methylpyrido[3,4-d]pyrimidine has a molecular weight of 403.46 g/mol, XLogP of 3.11, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[6-(difluoromethyl)-2-methylsulfanylpyrimidin-4-yl]piperazin-1-yl]-2-methylpyrido[3,4-d]pyrimidine is sourced from PubChem (CID 155798953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

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