4-pyridin-3-yl-2-[[2-[(4-pyridin-3-ylpyrimidin-2-yl)sulfanylmethyl]phenyl]methylsulfanyl]pyrimidine

C26H20N6S2 — CID 102394283

IUPAC4-pyridin-3-yl-2-[[2-[(4-pyridin-3-ylpyrimidin-2-yl)sulfanylmethyl]phenyl]methylsulfanyl]pyrimidine
SMILESc1cncc(-c2ccnc(SCc3ccccc3CSc3nccc(-c4cccnc4)n3)n2)c1
InChIInChI=1S/C26H20N6S2/c1-2-6-22(18-34-26-30-14-10-24(32-26)20-8-4-12-28-16-20)21(5-1)17-33-25-29-13-9-23(31-25)19-7-3-11-27-15-19/h1-16H,17-18H2
InChIKeyOSULEWMGDABXRB-UHFFFAOYSA-N
MW480.62 g/mol
LogP5.98
Rot. Bonds8

About 4-pyridin-3-yl-2-[[2-[(4-pyridin-3-ylpyrimidin-2-yl)sulfanylmethyl]phenyl]methylsulfanyl]pyrimidine

4-pyridin-3-yl-2-[[2-[(4-pyridin-3-ylpyrimidin-2-yl)sulfanylmethyl]phenyl]methylsulfanyl]pyrimidine (PubChem CID 102394283) has the molecular formula C26H20N6S2 and a molecular weight of 480.62 g/mol. Its IUPAC name is 4-pyridin-3-yl-2-[[2-[(4-pyridin-3-ylpyrimidin-2-yl)sulfanylmethyl]phenyl]methylsulfanyl]pyrimidine.

Molecular Properties

Compound Name4-pyridin-3-yl-2-[[2-[(4-pyridin-3-ylpyrimidin-2-yl)sulfanylmethyl]phenyl]methylsulfanyl]pyrimidine
PubChem CID102394283
Molecular FormulaC26H20N6S2
Molecular Weight480.62 g/mol
Exact Mass480.12
IUPAC Name4-pyridin-3-yl-2-[[2-[(4-pyridin-3-ylpyrimidin-2-yl)sulfanylmethyl]phenyl]methylsulfanyl]pyrimidine
SMILESc1cncc(-c2ccnc(SCc3ccccc3CSc3nccc(-c4cccnc4)n3)n2)c1
InChIInChI=1S/C26H20N6S2/c1-2-6-22(18-34-26-30-14-10-24(32-26)20-8-4-12-28-16-20)21(5-1)17-33-25-29-13-9-23(31-25)19-7-3-11-27-15-19/h1-16H,17-18H2
InChIKeyOSULEWMGDABXRB-UHFFFAOYSA-N
XLogP5.98
TPSA77.34 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500480.62
LogP ≤ 55.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 4-pyridin-3-yl-2-[[2-[(4-pyridin-3-ylpyrimidin-2-yl)sulfanylmethyl]phenyl]methylsulfanyl]pyrimidine?
The IUPAC name of 4-pyridin-3-yl-2-[[2-[(4-pyridin-3-ylpyrimidin-2-yl)sulfanylmethyl]phenyl]methylsulfanyl]pyrimidine (CID 102394283) is 4-pyridin-3-yl-2-[[2-[(4-pyridin-3-ylpyrimidin-2-yl)sulfanylmethyl]phenyl]methylsulfanyl]pyrimidine.
What is the SMILES notation for 4-pyridin-3-yl-2-[[2-[(4-pyridin-3-ylpyrimidin-2-yl)sulfanylmethyl]phenyl]methylsulfanyl]pyrimidine?
The canonical SMILES for 4-pyridin-3-yl-2-[[2-[(4-pyridin-3-ylpyrimidin-2-yl)sulfanylmethyl]phenyl]methylsulfanyl]pyrimidine is c1cncc(-c2ccnc(SCc3ccccc3CSc3nccc(-c4cccnc4)n3)n2)c1.
What is the InChIKey of 4-pyridin-3-yl-2-[[2-[(4-pyridin-3-ylpyrimidin-2-yl)sulfanylmethyl]phenyl]methylsulfanyl]pyrimidine?
The InChIKey is OSULEWMGDABXRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H20N6S2/c1-2-6-22(18-34-26-30-14-10-24(32-26)20-8-4-12-28-16-20)21(5-1)17-33-25-29-13-9-23(31-25)19-7-3-11-27-15-19/h1-16H,17-18H2.
What are the key properties of 4-pyridin-3-yl-2-[[2-[(4-pyridin-3-ylpyrimidin-2-yl)sulfanylmethyl]phenyl]methylsulfanyl]pyrimidine?
4-pyridin-3-yl-2-[[2-[(4-pyridin-3-ylpyrimidin-2-yl)sulfanylmethyl]phenyl]methylsulfanyl]pyrimidine has a molecular weight of 480.62 g/mol, XLogP of 5.98, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-pyridin-3-yl-2-[[2-[(4-pyridin-3-ylpyrimidin-2-yl)sulfanylmethyl]phenyl]methylsulfanyl]pyrimidine is sourced from PubChem (CID 102394283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).