6-(6-methyl-4-piperidin-1-ylquinazolin-7-yl)-5-(trifluoromethyl)pyridin-2-amine;sulfur dioxide

C20H20F3N5O2S — CID 159199103

IUPAC6-(6-methyl-4-piperidin-1-ylquinazolin-7-yl)-5-(trifluoromethyl)pyridin-2-amine;sulfur dioxide
SMILESCc1cc2c(N3CCCCC3)ncnc2cc1-c1nc(N)ccc1C(F)(F)F.O=S=O
InChIInChI=1S/C20H20F3N5.O2S/c1-12-9-14-16(25-11-26-19(14)28-7-3-2-4-8-28)10-13(12)18-15(20(21,22)23)5-6-17(24)27-18;1-3-2/h5-6,9-11H,2-4,7-8H2,1H3,(H2,24,27);
InChIKeyKPAWNFKHTVXUHY-UHFFFAOYSA-N
MW451.47 g/mol
LogP3.92
Rot. Bonds2

About 6-(6-methyl-4-piperidin-1-ylquinazolin-7-yl)-5-(trifluoromethyl)pyridin-2-amine;sulfur dioxide

6-(6-methyl-4-piperidin-1-ylquinazolin-7-yl)-5-(trifluoromethyl)pyridin-2-amine;sulfur dioxide (PubChem CID 159199103) has the molecular formula C20H20F3N5O2S and a molecular weight of 451.47 g/mol. Its IUPAC name is 6-(6-methyl-4-piperidin-1-ylquinazolin-7-yl)-5-(trifluoromethyl)pyridin-2-amine;sulfur dioxide.

Molecular Properties

Compound Name6-(6-methyl-4-piperidin-1-ylquinazolin-7-yl)-5-(trifluoromethyl)pyridin-2-amine;sulfur dioxide
PubChem CID159199103
Molecular FormulaC20H20F3N5O2S
Molecular Weight451.47 g/mol
Exact Mass451.13
IUPAC Name6-(6-methyl-4-piperidin-1-ylquinazolin-7-yl)-5-(trifluoromethyl)pyridin-2-amine;sulfur dioxide
SMILESCc1cc2c(N3CCCCC3)ncnc2cc1-c1nc(N)ccc1C(F)(F)F.O=S=O
InChIInChI=1S/C20H20F3N5.O2S/c1-12-9-14-16(25-11-26-19(14)28-7-3-2-4-8-28)10-13(12)18-15(20(21,22)23)5-6-17(24)27-18;1-3-2/h5-6,9-11H,2-4,7-8H2,1H3,(H2,24,27);
InChIKeyKPAWNFKHTVXUHY-UHFFFAOYSA-N
XLogP3.92
TPSA102.07 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.47
LogP ≤ 53.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 6-(6-methyl-4-piperidin-1-ylquinazolin-7-yl)-5-(trifluoromethyl)pyridin-2-amine;sulfur dioxide?
The IUPAC name of 6-(6-methyl-4-piperidin-1-ylquinazolin-7-yl)-5-(trifluoromethyl)pyridin-2-amine;sulfur dioxide (CID 159199103) is 6-(6-methyl-4-piperidin-1-ylquinazolin-7-yl)-5-(trifluoromethyl)pyridin-2-amine;sulfur dioxide.
What is the SMILES notation for 6-(6-methyl-4-piperidin-1-ylquinazolin-7-yl)-5-(trifluoromethyl)pyridin-2-amine;sulfur dioxide?
The canonical SMILES for 6-(6-methyl-4-piperidin-1-ylquinazolin-7-yl)-5-(trifluoromethyl)pyridin-2-amine;sulfur dioxide is Cc1cc2c(N3CCCCC3)ncnc2cc1-c1nc(N)ccc1C(F)(F)F.O=S=O.
What is the InChIKey of 6-(6-methyl-4-piperidin-1-ylquinazolin-7-yl)-5-(trifluoromethyl)pyridin-2-amine;sulfur dioxide?
The InChIKey is KPAWNFKHTVXUHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20F3N5.O2S/c1-12-9-14-16(25-11-26-19(14)28-7-3-2-4-8-28)10-13(12)18-15(20(21,22)23)5-6-17(24)27-18;1-3-2/h5-6,9-11H,2-4,7-8H2,1H3,(H2,24,27);.
What are the key properties of 6-(6-methyl-4-piperidin-1-ylquinazolin-7-yl)-5-(trifluoromethyl)pyridin-2-amine;sulfur dioxide?
6-(6-methyl-4-piperidin-1-ylquinazolin-7-yl)-5-(trifluoromethyl)pyridin-2-amine;sulfur dioxide has a molecular weight of 451.47 g/mol, XLogP of 3.92, 2 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(6-methyl-4-piperidin-1-ylquinazolin-7-yl)-5-(trifluoromethyl)pyridin-2-amine;sulfur dioxide is sourced from PubChem (CID 159199103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).