6-[6-[[4-(2-methyl-4-pyridinyl)phenyl]methylamino]pyrimidin-4-yl]-2-methylsulfanyl-7,8-dihydropyrido[4,3-d]pyrimidin-5-one

C25H23N7OS — CID 126751926

IUPAC6-[6-[[4-(2-methyl-4-pyridinyl)phenyl]methylamino]pyrimidin-4-yl]-2-methylsulfanyl-7,8-dihydropyrido[4,3-d]pyrimidin-5-one
SMILESCSc1ncc2c(n1)CCN(c1cc(NCc3ccc(-c4ccnc(C)c4)cc3)ncn1)C2=O
InChIInChI=1S/C25H23N7OS/c1-16-11-19(7-9-26-16)18-5-3-17(4-6-18)13-27-22-12-23(30-15-29-22)32-10-8-21-20(24(32)33)14-28-25(31-21)34-2/h3-7,9,11-12,14-15H,8,10,13H2,1-2H3,(H,27,29,30)
InChIKeyOETBVLCSPLXDGL-UHFFFAOYSA-N
MW469.57 g/mol
LogP4.17
Rot. Bonds6

About 6-[6-[[4-(2-methyl-4-pyridinyl)phenyl]methylamino]pyrimidin-4-yl]-2-methylsulfanyl-7,8-dihydropyrido[4,3-d]pyrimidin-5-one

6-[6-[[4-(2-methyl-4-pyridinyl)phenyl]methylamino]pyrimidin-4-yl]-2-methylsulfanyl-7,8-dihydropyrido[4,3-d]pyrimidin-5-one (PubChem CID 126751926) has the molecular formula C25H23N7OS and a molecular weight of 469.57 g/mol. Its IUPAC name is 6-[6-[[4-(2-methyl-4-pyridinyl)phenyl]methylamino]pyrimidin-4-yl]-2-methylsulfanyl-7,8-dihydropyrido[4,3-d]pyrimidin-5-one.

Molecular Properties

Compound Name6-[6-[[4-(2-methyl-4-pyridinyl)phenyl]methylamino]pyrimidin-4-yl]-2-methylsulfanyl-7,8-dihydropyrido[4,3-d]pyrimidin-5-one
PubChem CID126751926
Molecular FormulaC25H23N7OS
Molecular Weight469.57 g/mol
Exact Mass469.17
IUPAC Name6-[6-[[4-(2-methyl-4-pyridinyl)phenyl]methylamino]pyrimidin-4-yl]-2-methylsulfanyl-7,8-dihydropyrido[4,3-d]pyrimidin-5-one
SMILESCSc1ncc2c(n1)CCN(c1cc(NCc3ccc(-c4ccnc(C)c4)cc3)ncn1)C2=O
InChIInChI=1S/C25H23N7OS/c1-16-11-19(7-9-26-16)18-5-3-17(4-6-18)13-27-22-12-23(30-15-29-22)32-10-8-21-20(24(32)33)14-28-25(31-21)34-2/h3-7,9,11-12,14-15H,8,10,13H2,1-2H3,(H,27,29,30)
InChIKeyOETBVLCSPLXDGL-UHFFFAOYSA-N
XLogP4.17
TPSA96.79 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.57
LogP ≤ 54.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 6-[6-[[4-(2-methyl-4-pyridinyl)phenyl]methylamino]pyrimidin-4-yl]-2-methylsulfanyl-7,8-dihydropyrido[4,3-d]pyrimidin-5-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6-[6-[[4-(2-methyl-4-pyridinyl)phenyl]methylamino]pyrimidin-4-yl]-2-methylsulfanyl-7,8-dihydropyrido[4,3-d]pyrimidin-5-one?
The IUPAC name of 6-[6-[[4-(2-methyl-4-pyridinyl)phenyl]methylamino]pyrimidin-4-yl]-2-methylsulfanyl-7,8-dihydropyrido[4,3-d]pyrimidin-5-one (CID 126751926) is 6-[6-[[4-(2-methyl-4-pyridinyl)phenyl]methylamino]pyrimidin-4-yl]-2-methylsulfanyl-7,8-dihydropyrido[4,3-d]pyrimidin-5-one.
What is the SMILES notation for 6-[6-[[4-(2-methyl-4-pyridinyl)phenyl]methylamino]pyrimidin-4-yl]-2-methylsulfanyl-7,8-dihydropyrido[4,3-d]pyrimidin-5-one?
The canonical SMILES for 6-[6-[[4-(2-methyl-4-pyridinyl)phenyl]methylamino]pyrimidin-4-yl]-2-methylsulfanyl-7,8-dihydropyrido[4,3-d]pyrimidin-5-one is CSc1ncc2c(n1)CCN(c1cc(NCc3ccc(-c4ccnc(C)c4)cc3)ncn1)C2=O.
What is the InChIKey of 6-[6-[[4-(2-methyl-4-pyridinyl)phenyl]methylamino]pyrimidin-4-yl]-2-methylsulfanyl-7,8-dihydropyrido[4,3-d]pyrimidin-5-one?
The InChIKey is OETBVLCSPLXDGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23N7OS/c1-16-11-19(7-9-26-16)18-5-3-17(4-6-18)13-27-22-12-23(30-15-29-22)32-10-8-21-20(24(32)33)14-28-25(31-21)34-2/h3-7,9,11-12,14-15H,8,10,13H2,1-2H3,(H,27,29,30).
What are the key properties of 6-[6-[[4-(2-methyl-4-pyridinyl)phenyl]methylamino]pyrimidin-4-yl]-2-methylsulfanyl-7,8-dihydropyrido[4,3-d]pyrimidin-5-one?
6-[6-[[4-(2-methyl-4-pyridinyl)phenyl]methylamino]pyrimidin-4-yl]-2-methylsulfanyl-7,8-dihydropyrido[4,3-d]pyrimidin-5-one has a molecular weight of 469.57 g/mol, XLogP of 4.17, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[6-[[4-(2-methyl-4-pyridinyl)phenyl]methylamino]pyrimidin-4-yl]-2-methylsulfanyl-7,8-dihydropyrido[4,3-d]pyrimidin-5-one is sourced from PubChem (CID 126751926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).