3-[[(2R)-4-[(3,5-difluorophenyl)methyl]morpholin-2-yl]methyl]-5-methyltriazolo[4,5-d]pyrimidin-7-amine

C17H19F2N7O — CID 52939013

IUPAC3-[[(2R)-4-[(3,5-difluorophenyl)methyl]morpholin-2-yl]methyl]-5-methyltriazolo[4,5-d]pyrimidin-7-amine
SMILESCc1nc(N)c2nnn(C[C@H]3CN(Cc4cc(F)cc(F)c4)CCO3)c2n1
InChIInChI=1S/C17H19F2N7O/c1-10-21-16(20)15-17(22-10)26(24-23-15)9-14-8-25(2-3-27-14)7-11-4-12(18)6-13(19)5-11/h4-6,14H,2-3,7-9H2,1H3,(H2,20,21,22)/t14-/m1/s1
InChIKeyMZLRUPUOLSDYGB-CQSZACIVSA-N
MW375.38 g/mol
LogP1.29
Rot. Bonds4

About 3-[[(2R)-4-[(3,5-difluorophenyl)methyl]morpholin-2-yl]methyl]-5-methyltriazolo[4,5-d]pyrimidin-7-amine

3-[[(2R)-4-[(3,5-difluorophenyl)methyl]morpholin-2-yl]methyl]-5-methyltriazolo[4,5-d]pyrimidin-7-amine (PubChem CID 52939013) has the molecular formula C17H19F2N7O and a molecular weight of 375.38 g/mol. Its IUPAC name is 3-[[(2R)-4-[(3,5-difluorophenyl)methyl]morpholin-2-yl]methyl]-5-methyltriazolo[4,5-d]pyrimidin-7-amine.

Molecular Properties

Compound Name3-[[(2R)-4-[(3,5-difluorophenyl)methyl]morpholin-2-yl]methyl]-5-methyltriazolo[4,5-d]pyrimidin-7-amine
PubChem CID52939013
Molecular FormulaC17H19F2N7O
Molecular Weight375.38 g/mol
Exact Mass375.16
IUPAC Name3-[[(2R)-4-[(3,5-difluorophenyl)methyl]morpholin-2-yl]methyl]-5-methyltriazolo[4,5-d]pyrimidin-7-amine
SMILESCc1nc(N)c2nnn(C[C@H]3CN(Cc4cc(F)cc(F)c4)CCO3)c2n1
InChIInChI=1S/C17H19F2N7O/c1-10-21-16(20)15-17(22-10)26(24-23-15)9-14-8-25(2-3-27-14)7-11-4-12(18)6-13(19)5-11/h4-6,14H,2-3,7-9H2,1H3,(H2,20,21,22)/t14-/m1/s1
InChIKeyMZLRUPUOLSDYGB-CQSZACIVSA-N
XLogP1.29
TPSA94.98 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.38
LogP ≤ 51.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 3-[[(2R)-4-[(3,5-difluorophenyl)methyl]morpholin-2-yl]methyl]-5-methyltriazolo[4,5-d]pyrimidin-7-amine?
The IUPAC name of 3-[[(2R)-4-[(3,5-difluorophenyl)methyl]morpholin-2-yl]methyl]-5-methyltriazolo[4,5-d]pyrimidin-7-amine (CID 52939013) is 3-[[(2R)-4-[(3,5-difluorophenyl)methyl]morpholin-2-yl]methyl]-5-methyltriazolo[4,5-d]pyrimidin-7-amine.
What is the SMILES notation for 3-[[(2R)-4-[(3,5-difluorophenyl)methyl]morpholin-2-yl]methyl]-5-methyltriazolo[4,5-d]pyrimidin-7-amine?
The canonical SMILES for 3-[[(2R)-4-[(3,5-difluorophenyl)methyl]morpholin-2-yl]methyl]-5-methyltriazolo[4,5-d]pyrimidin-7-amine is Cc1nc(N)c2nnn(C[C@H]3CN(Cc4cc(F)cc(F)c4)CCO3)c2n1.
What is the InChIKey of 3-[[(2R)-4-[(3,5-difluorophenyl)methyl]morpholin-2-yl]methyl]-5-methyltriazolo[4,5-d]pyrimidin-7-amine?
The InChIKey is MZLRUPUOLSDYGB-CQSZACIVSA-N. The full InChI is InChI=1S/C17H19F2N7O/c1-10-21-16(20)15-17(22-10)26(24-23-15)9-14-8-25(2-3-27-14)7-11-4-12(18)6-13(19)5-11/h4-6,14H,2-3,7-9H2,1H3,(H2,20,21,22)/t14-/m1/s1.
What are the key properties of 3-[[(2R)-4-[(3,5-difluorophenyl)methyl]morpholin-2-yl]methyl]-5-methyltriazolo[4,5-d]pyrimidin-7-amine?
3-[[(2R)-4-[(3,5-difluorophenyl)methyl]morpholin-2-yl]methyl]-5-methyltriazolo[4,5-d]pyrimidin-7-amine has a molecular weight of 375.38 g/mol, XLogP of 1.29, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(2R)-4-[(3,5-difluorophenyl)methyl]morpholin-2-yl]methyl]-5-methyltriazolo[4,5-d]pyrimidin-7-amine is sourced from PubChem (CID 52939013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).