3-[(4-pyrimidin-2-ylmorpholin-2-yl)methyl]-5-(trifluoromethyl)triazolo[4,5-d]pyrimidin-7-amine

C14H14F3N9O — CID 52938636

IUPAC3-[(4-pyrimidin-2-ylmorpholin-2-yl)methyl]-5-(trifluoromethyl)triazolo[4,5-d]pyrimidin-7-amine
SMILESNc1nc(C(F)(F)F)nc2c1nnn2CC1CN(c2ncccn2)CCO1
InChIInChI=1S/C14H14F3N9O/c15-14(16,17)12-21-10(18)9-11(22-12)26(24-23-9)7-8-6-25(4-5-27-8)13-19-2-1-3-20-13/h1-3,8H,4-7H2,(H2,18,21,22)
InChIKeyNOVOBNIOTHGKEK-UHFFFAOYSA-N
MW381.32 g/mol
LogP0.52
Rot. Bonds3

About 3-[(4-pyrimidin-2-ylmorpholin-2-yl)methyl]-5-(trifluoromethyl)triazolo[4,5-d]pyrimidin-7-amine

3-[(4-pyrimidin-2-ylmorpholin-2-yl)methyl]-5-(trifluoromethyl)triazolo[4,5-d]pyrimidin-7-amine (PubChem CID 52938636) has the molecular formula C14H14F3N9O and a molecular weight of 381.32 g/mol. Its IUPAC name is 3-[(4-pyrimidin-2-ylmorpholin-2-yl)methyl]-5-(trifluoromethyl)triazolo[4,5-d]pyrimidin-7-amine.

Molecular Properties

Compound Name3-[(4-pyrimidin-2-ylmorpholin-2-yl)methyl]-5-(trifluoromethyl)triazolo[4,5-d]pyrimidin-7-amine
PubChem CID52938636
Molecular FormulaC14H14F3N9O
Molecular Weight381.32 g/mol
Exact Mass381.13
IUPAC Name3-[(4-pyrimidin-2-ylmorpholin-2-yl)methyl]-5-(trifluoromethyl)triazolo[4,5-d]pyrimidin-7-amine
SMILESNc1nc(C(F)(F)F)nc2c1nnn2CC1CN(c2ncccn2)CCO1
InChIInChI=1S/C14H14F3N9O/c15-14(16,17)12-21-10(18)9-11(22-12)26(24-23-9)7-8-6-25(4-5-27-8)13-19-2-1-3-20-13/h1-3,8H,4-7H2,(H2,18,21,22)
InChIKeyNOVOBNIOTHGKEK-UHFFFAOYSA-N
XLogP0.52
TPSA120.76 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.32
LogP ≤ 50.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of 3-[(4-pyrimidin-2-ylmorpholin-2-yl)methyl]-5-(trifluoromethyl)triazolo[4,5-d]pyrimidin-7-amine?
The IUPAC name of 3-[(4-pyrimidin-2-ylmorpholin-2-yl)methyl]-5-(trifluoromethyl)triazolo[4,5-d]pyrimidin-7-amine (CID 52938636) is 3-[(4-pyrimidin-2-ylmorpholin-2-yl)methyl]-5-(trifluoromethyl)triazolo[4,5-d]pyrimidin-7-amine.
What is the SMILES notation for 3-[(4-pyrimidin-2-ylmorpholin-2-yl)methyl]-5-(trifluoromethyl)triazolo[4,5-d]pyrimidin-7-amine?
The canonical SMILES for 3-[(4-pyrimidin-2-ylmorpholin-2-yl)methyl]-5-(trifluoromethyl)triazolo[4,5-d]pyrimidin-7-amine is Nc1nc(C(F)(F)F)nc2c1nnn2CC1CN(c2ncccn2)CCO1.
What is the InChIKey of 3-[(4-pyrimidin-2-ylmorpholin-2-yl)methyl]-5-(trifluoromethyl)triazolo[4,5-d]pyrimidin-7-amine?
The InChIKey is NOVOBNIOTHGKEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14F3N9O/c15-14(16,17)12-21-10(18)9-11(22-12)26(24-23-9)7-8-6-25(4-5-27-8)13-19-2-1-3-20-13/h1-3,8H,4-7H2,(H2,18,21,22).
What are the key properties of 3-[(4-pyrimidin-2-ylmorpholin-2-yl)methyl]-5-(trifluoromethyl)triazolo[4,5-d]pyrimidin-7-amine?
3-[(4-pyrimidin-2-ylmorpholin-2-yl)methyl]-5-(trifluoromethyl)triazolo[4,5-d]pyrimidin-7-amine has a molecular weight of 381.32 g/mol, XLogP of 0.52, 3 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-pyrimidin-2-ylmorpholin-2-yl)methyl]-5-(trifluoromethyl)triazolo[4,5-d]pyrimidin-7-amine is sourced from PubChem (CID 52938636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).