2-ethylsulfanyl-N-(1H-indazol-3-yl)-7-[2-(trifluoromethyl)phenyl]pyrimido[4,5-d]pyrimidin-5-amine

C22H16F3N7S — CID 20626346

IUPAC2-ethylsulfanyl-N-(1H-indazol-3-yl)-7-[2-(trifluoromethyl)phenyl]pyrimido[4,5-d]pyrimidin-5-amine
SMILESCCSc1ncc2c(Nc3n[nH]c4ccccc34)nc(-c3ccccc3C(F)(F)F)nc2n1
InChIInChI=1S/C22H16F3N7S/c1-2-33-21-26-11-14-18(29-20-13-8-4-6-10-16(13)31-32-20)27-17(28-19(14)30-21)12-7-3-5-9-15(12)22(23,24)25/h3-11H,2H2,1H3,(H2,26,27,28,29,30,31,32)
InChIKeyMWWYAZDIKRHVRL-UHFFFAOYSA-N
MW467.48 g/mol
LogP5.84
Rot. Bonds5

About 2-ethylsulfanyl-N-(1H-indazol-3-yl)-7-[2-(trifluoromethyl)phenyl]pyrimido[4,5-d]pyrimidin-5-amine

2-ethylsulfanyl-N-(1H-indazol-3-yl)-7-[2-(trifluoromethyl)phenyl]pyrimido[4,5-d]pyrimidin-5-amine (PubChem CID 20626346) has the molecular formula C22H16F3N7S and a molecular weight of 467.48 g/mol. Its IUPAC name is 2-ethylsulfanyl-N-(1H-indazol-3-yl)-7-[2-(trifluoromethyl)phenyl]pyrimido[4,5-d]pyrimidin-5-amine.

Molecular Properties

Compound Name2-ethylsulfanyl-N-(1H-indazol-3-yl)-7-[2-(trifluoromethyl)phenyl]pyrimido[4,5-d]pyrimidin-5-amine
PubChem CID20626346
Molecular FormulaC22H16F3N7S
Molecular Weight467.48 g/mol
Exact Mass467.11
IUPAC Name2-ethylsulfanyl-N-(1H-indazol-3-yl)-7-[2-(trifluoromethyl)phenyl]pyrimido[4,5-d]pyrimidin-5-amine
SMILESCCSc1ncc2c(Nc3n[nH]c4ccccc34)nc(-c3ccccc3C(F)(F)F)nc2n1
InChIInChI=1S/C22H16F3N7S/c1-2-33-21-26-11-14-18(29-20-13-8-4-6-10-16(13)31-32-20)27-17(28-19(14)30-21)12-7-3-5-9-15(12)22(23,24)25/h3-11H,2H2,1H3,(H2,26,27,28,29,30,31,32)
InChIKeyMWWYAZDIKRHVRL-UHFFFAOYSA-N
XLogP5.84
TPSA92.27 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500467.48
LogP ≤ 55.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 2-ethylsulfanyl-N-(1H-indazol-3-yl)-7-[2-(trifluoromethyl)phenyl]pyrimido[4,5-d]pyrimidin-5-amine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-ethylsulfanyl-N-(1H-indazol-3-yl)-7-[2-(trifluoromethyl)phenyl]pyrimido[4,5-d]pyrimidin-5-amine?
The IUPAC name of 2-ethylsulfanyl-N-(1H-indazol-3-yl)-7-[2-(trifluoromethyl)phenyl]pyrimido[4,5-d]pyrimidin-5-amine (CID 20626346) is 2-ethylsulfanyl-N-(1H-indazol-3-yl)-7-[2-(trifluoromethyl)phenyl]pyrimido[4,5-d]pyrimidin-5-amine.
What is the SMILES notation for 2-ethylsulfanyl-N-(1H-indazol-3-yl)-7-[2-(trifluoromethyl)phenyl]pyrimido[4,5-d]pyrimidin-5-amine?
The canonical SMILES for 2-ethylsulfanyl-N-(1H-indazol-3-yl)-7-[2-(trifluoromethyl)phenyl]pyrimido[4,5-d]pyrimidin-5-amine is CCSc1ncc2c(Nc3n[nH]c4ccccc34)nc(-c3ccccc3C(F)(F)F)nc2n1.
What is the InChIKey of 2-ethylsulfanyl-N-(1H-indazol-3-yl)-7-[2-(trifluoromethyl)phenyl]pyrimido[4,5-d]pyrimidin-5-amine?
The InChIKey is MWWYAZDIKRHVRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16F3N7S/c1-2-33-21-26-11-14-18(29-20-13-8-4-6-10-16(13)31-32-20)27-17(28-19(14)30-21)12-7-3-5-9-15(12)22(23,24)25/h3-11H,2H2,1H3,(H2,26,27,28,29,30,31,32).
What are the key properties of 2-ethylsulfanyl-N-(1H-indazol-3-yl)-7-[2-(trifluoromethyl)phenyl]pyrimido[4,5-d]pyrimidin-5-amine?
2-ethylsulfanyl-N-(1H-indazol-3-yl)-7-[2-(trifluoromethyl)phenyl]pyrimido[4,5-d]pyrimidin-5-amine has a molecular weight of 467.48 g/mol, XLogP of 5.84, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethylsulfanyl-N-(1H-indazol-3-yl)-7-[2-(trifluoromethyl)phenyl]pyrimido[4,5-d]pyrimidin-5-amine is sourced from PubChem (CID 20626346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).