4-(difluoromethyl)-N-(1-methylsulfonylpiperidin-4-yl)-1-propan-2-yltriazolo[4,5-h]quinazolin-8-amine

C18H23F2N7O2S — CID 167088725

IUPAC4-(difluoromethyl)-N-(1-methylsulfonylpiperidin-4-yl)-1-propan-2-yltriazolo[4,5-h]quinazolin-8-amine
SMILESCC(C)n1nnc2c(C(F)F)cc3cnc(NC4CCN(S(C)(=O)=O)CC4)nc3c21
InChIInChI=1S/C18H23F2N7O2S/c1-10(2)27-16-14-11(8-13(17(19)20)15(16)24-25-27)9-21-18(23-14)22-12-4-6-26(7-5-12)30(3,28)29/h8-10,12,17H,4-7H2,1-3H3,(H,21,22,23)
InChIKeyIHNQNVXNYQNXFW-UHFFFAOYSA-N
MW439.49 g/mol
LogP2.73
Rot. Bonds5

About 4-(difluoromethyl)-N-(1-methylsulfonylpiperidin-4-yl)-1-propan-2-yltriazolo[4,5-h]quinazolin-8-amine

4-(difluoromethyl)-N-(1-methylsulfonylpiperidin-4-yl)-1-propan-2-yltriazolo[4,5-h]quinazolin-8-amine (PubChem CID 167088725) has the molecular formula C18H23F2N7O2S and a molecular weight of 439.49 g/mol. Its IUPAC name is 4-(difluoromethyl)-N-(1-methylsulfonylpiperidin-4-yl)-1-propan-2-yltriazolo[4,5-h]quinazolin-8-amine.

Molecular Properties

Compound Name4-(difluoromethyl)-N-(1-methylsulfonylpiperidin-4-yl)-1-propan-2-yltriazolo[4,5-h]quinazolin-8-amine
PubChem CID167088725
Molecular FormulaC18H23F2N7O2S
Molecular Weight439.49 g/mol
Exact Mass439.16
IUPAC Name4-(difluoromethyl)-N-(1-methylsulfonylpiperidin-4-yl)-1-propan-2-yltriazolo[4,5-h]quinazolin-8-amine
SMILESCC(C)n1nnc2c(C(F)F)cc3cnc(NC4CCN(S(C)(=O)=O)CC4)nc3c21
InChIInChI=1S/C18H23F2N7O2S/c1-10(2)27-16-14-11(8-13(17(19)20)15(16)24-25-27)9-21-18(23-14)22-12-4-6-26(7-5-12)30(3,28)29/h8-10,12,17H,4-7H2,1-3H3,(H,21,22,23)
InChIKeyIHNQNVXNYQNXFW-UHFFFAOYSA-N
XLogP2.73
TPSA105.90 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.49
LogP ≤ 52.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 4-(difluoromethyl)-N-(1-methylsulfonylpiperidin-4-yl)-1-propan-2-yltriazolo[4,5-h]quinazolin-8-amine?
The IUPAC name of 4-(difluoromethyl)-N-(1-methylsulfonylpiperidin-4-yl)-1-propan-2-yltriazolo[4,5-h]quinazolin-8-amine (CID 167088725) is 4-(difluoromethyl)-N-(1-methylsulfonylpiperidin-4-yl)-1-propan-2-yltriazolo[4,5-h]quinazolin-8-amine.
What is the SMILES notation for 4-(difluoromethyl)-N-(1-methylsulfonylpiperidin-4-yl)-1-propan-2-yltriazolo[4,5-h]quinazolin-8-amine?
The canonical SMILES for 4-(difluoromethyl)-N-(1-methylsulfonylpiperidin-4-yl)-1-propan-2-yltriazolo[4,5-h]quinazolin-8-amine is CC(C)n1nnc2c(C(F)F)cc3cnc(NC4CCN(S(C)(=O)=O)CC4)nc3c21.
What is the InChIKey of 4-(difluoromethyl)-N-(1-methylsulfonylpiperidin-4-yl)-1-propan-2-yltriazolo[4,5-h]quinazolin-8-amine?
The InChIKey is IHNQNVXNYQNXFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23F2N7O2S/c1-10(2)27-16-14-11(8-13(17(19)20)15(16)24-25-27)9-21-18(23-14)22-12-4-6-26(7-5-12)30(3,28)29/h8-10,12,17H,4-7H2,1-3H3,(H,21,22,23).
What are the key properties of 4-(difluoromethyl)-N-(1-methylsulfonylpiperidin-4-yl)-1-propan-2-yltriazolo[4,5-h]quinazolin-8-amine?
4-(difluoromethyl)-N-(1-methylsulfonylpiperidin-4-yl)-1-propan-2-yltriazolo[4,5-h]quinazolin-8-amine has a molecular weight of 439.49 g/mol, XLogP of 2.73, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(difluoromethyl)-N-(1-methylsulfonylpiperidin-4-yl)-1-propan-2-yltriazolo[4,5-h]quinazolin-8-amine is sourced from PubChem (CID 167088725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).