N',N'-dimethyl-N-[3-(oxan-2-ylmethyl)-5-(trifluoromethyl)triazolo[4,5-d]pyrimidin-7-yl]ethane-1,2-diamine

C15H22F3N7O — CID 70690956

IUPACN',N'-dimethyl-N-[3-(oxan-2-ylmethyl)-5-(trifluoromethyl)triazolo[4,5-d]pyrimidin-7-yl]ethane-1,2-diamine
SMILESCN(C)CCNc1nc(C(F)(F)F)nc2c1nnn2CC1CCCCO1
InChIInChI=1S/C15H22F3N7O/c1-24(2)7-6-19-12-11-13(21-14(20-12)15(16,17)18)25(23-22-11)9-10-5-3-4-8-26-10/h10H,3-9H2,1-2H3,(H,19,20,21)
InChIKeyPCPRQJYCLHPSGJ-UHFFFAOYSA-N
MW373.38 g/mol
LogP1.78
Rot. Bonds6

About N',N'-dimethyl-N-[3-(oxan-2-ylmethyl)-5-(trifluoromethyl)triazolo[4,5-d]pyrimidin-7-yl]ethane-1,2-diamine

N',N'-dimethyl-N-[3-(oxan-2-ylmethyl)-5-(trifluoromethyl)triazolo[4,5-d]pyrimidin-7-yl]ethane-1,2-diamine (PubChem CID 70690956) has the molecular formula C15H22F3N7O and a molecular weight of 373.38 g/mol. Its IUPAC name is N',N'-dimethyl-N-[3-(oxan-2-ylmethyl)-5-(trifluoromethyl)triazolo[4,5-d]pyrimidin-7-yl]ethane-1,2-diamine.

Molecular Properties

Compound NameN',N'-dimethyl-N-[3-(oxan-2-ylmethyl)-5-(trifluoromethyl)triazolo[4,5-d]pyrimidin-7-yl]ethane-1,2-diamine
PubChem CID70690956
Molecular FormulaC15H22F3N7O
Molecular Weight373.38 g/mol
Exact Mass373.18
IUPAC NameN',N'-dimethyl-N-[3-(oxan-2-ylmethyl)-5-(trifluoromethyl)triazolo[4,5-d]pyrimidin-7-yl]ethane-1,2-diamine
SMILESCN(C)CCNc1nc(C(F)(F)F)nc2c1nnn2CC1CCCCO1
InChIInChI=1S/C15H22F3N7O/c1-24(2)7-6-19-12-11-13(21-14(20-12)15(16,17)18)25(23-22-11)9-10-5-3-4-8-26-10/h10H,3-9H2,1-2H3,(H,19,20,21)
InChIKeyPCPRQJYCLHPSGJ-UHFFFAOYSA-N
XLogP1.78
TPSA80.99 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.38
LogP ≤ 51.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N',N'-dimethyl-N-[3-(oxan-2-ylmethyl)-5-(trifluoromethyl)triazolo[4,5-d]pyrimidin-7-yl]ethane-1,2-diamine?
The IUPAC name of N',N'-dimethyl-N-[3-(oxan-2-ylmethyl)-5-(trifluoromethyl)triazolo[4,5-d]pyrimidin-7-yl]ethane-1,2-diamine (CID 70690956) is N',N'-dimethyl-N-[3-(oxan-2-ylmethyl)-5-(trifluoromethyl)triazolo[4,5-d]pyrimidin-7-yl]ethane-1,2-diamine.
What is the SMILES notation for N',N'-dimethyl-N-[3-(oxan-2-ylmethyl)-5-(trifluoromethyl)triazolo[4,5-d]pyrimidin-7-yl]ethane-1,2-diamine?
The canonical SMILES for N',N'-dimethyl-N-[3-(oxan-2-ylmethyl)-5-(trifluoromethyl)triazolo[4,5-d]pyrimidin-7-yl]ethane-1,2-diamine is CN(C)CCNc1nc(C(F)(F)F)nc2c1nnn2CC1CCCCO1.
What is the InChIKey of N',N'-dimethyl-N-[3-(oxan-2-ylmethyl)-5-(trifluoromethyl)triazolo[4,5-d]pyrimidin-7-yl]ethane-1,2-diamine?
The InChIKey is PCPRQJYCLHPSGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22F3N7O/c1-24(2)7-6-19-12-11-13(21-14(20-12)15(16,17)18)25(23-22-11)9-10-5-3-4-8-26-10/h10H,3-9H2,1-2H3,(H,19,20,21).
What are the key properties of N',N'-dimethyl-N-[3-(oxan-2-ylmethyl)-5-(trifluoromethyl)triazolo[4,5-d]pyrimidin-7-yl]ethane-1,2-diamine?
N',N'-dimethyl-N-[3-(oxan-2-ylmethyl)-5-(trifluoromethyl)triazolo[4,5-d]pyrimidin-7-yl]ethane-1,2-diamine has a molecular weight of 373.38 g/mol, XLogP of 1.78, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N',N'-dimethyl-N-[3-(oxan-2-ylmethyl)-5-(trifluoromethyl)triazolo[4,5-d]pyrimidin-7-yl]ethane-1,2-diamine is sourced from PubChem (CID 70690956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).