2-[(3-benzyltriazolo[4,5-d]pyrimidin-7-yl)amino]-N-methylbutanamide

C16H19N7O — CID 167952127

IUPAC2-[(3-benzyltriazolo[4,5-d]pyrimidin-7-yl)amino]-N-methylbutanamide
SMILESCCC(Nc1ncnc2c1nnn2Cc1ccccc1)C(=O)NC
InChIInChI=1S/C16H19N7O/c1-3-12(16(24)17-2)20-14-13-15(19-10-18-14)23(22-21-13)9-11-7-5-4-6-8-11/h4-8,10,12H,3,9H2,1-2H3,(H,17,24)(H,18,19,20)
InChIKeyKBGVQZAAUHPQFX-UHFFFAOYSA-N
MW325.38 g/mol
LogP1.21
Rot. Bonds6

About 2-[(3-benzyltriazolo[4,5-d]pyrimidin-7-yl)amino]-N-methylbutanamide

2-[(3-benzyltriazolo[4,5-d]pyrimidin-7-yl)amino]-N-methylbutanamide (PubChem CID 167952127) has the molecular formula C16H19N7O and a molecular weight of 325.38 g/mol. Its IUPAC name is 2-[(3-benzyltriazolo[4,5-d]pyrimidin-7-yl)amino]-N-methylbutanamide.

Molecular Properties

Compound Name2-[(3-benzyltriazolo[4,5-d]pyrimidin-7-yl)amino]-N-methylbutanamide
PubChem CID167952127
Molecular FormulaC16H19N7O
Molecular Weight325.38 g/mol
Exact Mass325.17
IUPAC Name2-[(3-benzyltriazolo[4,5-d]pyrimidin-7-yl)amino]-N-methylbutanamide
SMILESCCC(Nc1ncnc2c1nnn2Cc1ccccc1)C(=O)NC
InChIInChI=1S/C16H19N7O/c1-3-12(16(24)17-2)20-14-13-15(19-10-18-14)23(22-21-13)9-11-7-5-4-6-8-11/h4-8,10,12H,3,9H2,1-2H3,(H,17,24)(H,18,19,20)
InChIKeyKBGVQZAAUHPQFX-UHFFFAOYSA-N
XLogP1.21
TPSA97.62 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.38
LogP ≤ 51.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[(3-benzyltriazolo[4,5-d]pyrimidin-7-yl)amino]-N-methylbutanamide?
The IUPAC name of 2-[(3-benzyltriazolo[4,5-d]pyrimidin-7-yl)amino]-N-methylbutanamide (CID 167952127) is 2-[(3-benzyltriazolo[4,5-d]pyrimidin-7-yl)amino]-N-methylbutanamide.
What is the SMILES notation for 2-[(3-benzyltriazolo[4,5-d]pyrimidin-7-yl)amino]-N-methylbutanamide?
The canonical SMILES for 2-[(3-benzyltriazolo[4,5-d]pyrimidin-7-yl)amino]-N-methylbutanamide is CCC(Nc1ncnc2c1nnn2Cc1ccccc1)C(=O)NC.
What is the InChIKey of 2-[(3-benzyltriazolo[4,5-d]pyrimidin-7-yl)amino]-N-methylbutanamide?
The InChIKey is KBGVQZAAUHPQFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19N7O/c1-3-12(16(24)17-2)20-14-13-15(19-10-18-14)23(22-21-13)9-11-7-5-4-6-8-11/h4-8,10,12H,3,9H2,1-2H3,(H,17,24)(H,18,19,20).
What are the key properties of 2-[(3-benzyltriazolo[4,5-d]pyrimidin-7-yl)amino]-N-methylbutanamide?
2-[(3-benzyltriazolo[4,5-d]pyrimidin-7-yl)amino]-N-methylbutanamide has a molecular weight of 325.38 g/mol, XLogP of 1.21, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-benzyltriazolo[4,5-d]pyrimidin-7-yl)amino]-N-methylbutanamide is sourced from PubChem (CID 167952127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).