6-[[7-[4-cyano-3-(trifluoromethyl)phenyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]amino]-N-(2-hydroxy-2-methylpropyl)pyridazine-3-carboxamide

C24H23F3N8O2 — CID 118545248

IUPAC6-[[7-[4-cyano-3-(trifluoromethyl)phenyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]amino]-N-(2-hydroxy-2-methylpropyl)pyridazine-3-carboxamide
SMILESCC(C)(O)CNC(=O)c1ccc(Nc2ncnc3c2CCN(c2ccc(C#N)c(C(F)(F)F)c2)C3)nn1
InChIInChI=1S/C24H23F3N8O2/c1-23(2,37)12-29-22(36)18-5-6-20(34-33-18)32-21-16-7-8-35(11-19(16)30-13-31-21)15-4-3-14(10-28)17(9-15)24(25,26)27/h3-6,9,13,37H,7-8,11-12H2,1-2H3,(H,29,36)(H,30,31,32,34)
InChIKeyGPIVMYSRRIKANY-UHFFFAOYSA-N
MW512.50 g/mol
LogP2.96
Rot. Bonds6

About 6-[[7-[4-cyano-3-(trifluoromethyl)phenyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]amino]-N-(2-hydroxy-2-methylpropyl)pyridazine-3-carboxamide

6-[[7-[4-cyano-3-(trifluoromethyl)phenyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]amino]-N-(2-hydroxy-2-methylpropyl)pyridazine-3-carboxamide (PubChem CID 118545248) has the molecular formula C24H23F3N8O2 and a molecular weight of 512.50 g/mol. Its IUPAC name is 6-[[7-[4-cyano-3-(trifluoromethyl)phenyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]amino]-N-(2-hydroxy-2-methylpropyl)pyridazine-3-carboxamide.

Molecular Properties

Compound Name6-[[7-[4-cyano-3-(trifluoromethyl)phenyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]amino]-N-(2-hydroxy-2-methylpropyl)pyridazine-3-carboxamide
PubChem CID118545248
Molecular FormulaC24H23F3N8O2
Molecular Weight512.50 g/mol
Exact Mass512.19
IUPAC Name6-[[7-[4-cyano-3-(trifluoromethyl)phenyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]amino]-N-(2-hydroxy-2-methylpropyl)pyridazine-3-carboxamide
SMILESCC(C)(O)CNC(=O)c1ccc(Nc2ncnc3c2CCN(c2ccc(C#N)c(C(F)(F)F)c2)C3)nn1
InChIInChI=1S/C24H23F3N8O2/c1-23(2,37)12-29-22(36)18-5-6-20(34-33-18)32-21-16-7-8-35(11-19(16)30-13-31-21)15-4-3-14(10-28)17(9-15)24(25,26)27/h3-6,9,13,37H,7-8,11-12H2,1-2H3,(H,29,36)(H,30,31,32,34)
InChIKeyGPIVMYSRRIKANY-UHFFFAOYSA-N
XLogP2.96
TPSA139.95 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500512.50
LogP ≤ 52.96
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Analyze 6-[[7-[4-cyano-3-(trifluoromethyl)phenyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]amino]-N-(2-hydroxy-2-methylpropyl)pyridazine-3-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6-[[7-[4-cyano-3-(trifluoromethyl)phenyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]amino]-N-(2-hydroxy-2-methylpropyl)pyridazine-3-carboxamide?
The IUPAC name of 6-[[7-[4-cyano-3-(trifluoromethyl)phenyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]amino]-N-(2-hydroxy-2-methylpropyl)pyridazine-3-carboxamide (CID 118545248) is 6-[[7-[4-cyano-3-(trifluoromethyl)phenyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]amino]-N-(2-hydroxy-2-methylpropyl)pyridazine-3-carboxamide.
What is the SMILES notation for 6-[[7-[4-cyano-3-(trifluoromethyl)phenyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]amino]-N-(2-hydroxy-2-methylpropyl)pyridazine-3-carboxamide?
The canonical SMILES for 6-[[7-[4-cyano-3-(trifluoromethyl)phenyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]amino]-N-(2-hydroxy-2-methylpropyl)pyridazine-3-carboxamide is CC(C)(O)CNC(=O)c1ccc(Nc2ncnc3c2CCN(c2ccc(C#N)c(C(F)(F)F)c2)C3)nn1.
What is the InChIKey of 6-[[7-[4-cyano-3-(trifluoromethyl)phenyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]amino]-N-(2-hydroxy-2-methylpropyl)pyridazine-3-carboxamide?
The InChIKey is GPIVMYSRRIKANY-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23F3N8O2/c1-23(2,37)12-29-22(36)18-5-6-20(34-33-18)32-21-16-7-8-35(11-19(16)30-13-31-21)15-4-3-14(10-28)17(9-15)24(25,26)27/h3-6,9,13,37H,7-8,11-12H2,1-2H3,(H,29,36)(H,30,31,32,34).
What are the key properties of 6-[[7-[4-cyano-3-(trifluoromethyl)phenyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]amino]-N-(2-hydroxy-2-methylpropyl)pyridazine-3-carboxamide?
6-[[7-[4-cyano-3-(trifluoromethyl)phenyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]amino]-N-(2-hydroxy-2-methylpropyl)pyridazine-3-carboxamide has a molecular weight of 512.50 g/mol, XLogP of 2.96, 6 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[7-[4-cyano-3-(trifluoromethyl)phenyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]amino]-N-(2-hydroxy-2-methylpropyl)pyridazine-3-carboxamide is sourced from PubChem (CID 118545248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).