3-[[6-[[(3S)-oxolan-3-yl]oxymethyl]-2-pyridinyl]methyl]-7-phenyltriazolo[4,5-d]pyrimidin-5-amine

C21H21N7O2 — CID 44554656

IUPAC3-[[6-[[(3S)-oxolan-3-yl]oxymethyl]-2-pyridinyl]methyl]-7-phenyltriazolo[4,5-d]pyrimidin-5-amine
SMILESNc1nc(-c2ccccc2)c2nnn(Cc3cccc(CO[C@H]4CCOC4)n3)c2n1
InChIInChI=1S/C21H21N7O2/c22-21-24-18(14-5-2-1-3-6-14)19-20(25-21)28(27-26-19)11-15-7-4-8-16(23-15)12-30-17-9-10-29-13-17/h1-8,17H,9-13H2,(H2,22,24,25)/t17-/m0/s1
InChIKeyARZYUYWYKVHYME-KRWDZBQOSA-N
MW403.45 g/mol
LogP2.22
Rot. Bonds6

About 3-[[6-[[(3S)-oxolan-3-yl]oxymethyl]-2-pyridinyl]methyl]-7-phenyltriazolo[4,5-d]pyrimidin-5-amine

3-[[6-[[(3S)-oxolan-3-yl]oxymethyl]-2-pyridinyl]methyl]-7-phenyltriazolo[4,5-d]pyrimidin-5-amine (PubChem CID 44554656) has the molecular formula C21H21N7O2 and a molecular weight of 403.45 g/mol. Its IUPAC name is 3-[[6-[[(3S)-oxolan-3-yl]oxymethyl]-2-pyridinyl]methyl]-7-phenyltriazolo[4,5-d]pyrimidin-5-amine.

Molecular Properties

Compound Name3-[[6-[[(3S)-oxolan-3-yl]oxymethyl]-2-pyridinyl]methyl]-7-phenyltriazolo[4,5-d]pyrimidin-5-amine
PubChem CID44554656
Molecular FormulaC21H21N7O2
Molecular Weight403.45 g/mol
Exact Mass403.18
IUPAC Name3-[[6-[[(3S)-oxolan-3-yl]oxymethyl]-2-pyridinyl]methyl]-7-phenyltriazolo[4,5-d]pyrimidin-5-amine
SMILESNc1nc(-c2ccccc2)c2nnn(Cc3cccc(CO[C@H]4CCOC4)n3)c2n1
InChIInChI=1S/C21H21N7O2/c22-21-24-18(14-5-2-1-3-6-14)19-20(25-21)28(27-26-19)11-15-7-4-8-16(23-15)12-30-17-9-10-29-13-17/h1-8,17H,9-13H2,(H2,22,24,25)/t17-/m0/s1
InChIKeyARZYUYWYKVHYME-KRWDZBQOSA-N
XLogP2.22
TPSA113.86 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.45
LogP ≤ 52.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 3-[[6-[[(3S)-oxolan-3-yl]oxymethyl]-2-pyridinyl]methyl]-7-phenyltriazolo[4,5-d]pyrimidin-5-amine?
The IUPAC name of 3-[[6-[[(3S)-oxolan-3-yl]oxymethyl]-2-pyridinyl]methyl]-7-phenyltriazolo[4,5-d]pyrimidin-5-amine (CID 44554656) is 3-[[6-[[(3S)-oxolan-3-yl]oxymethyl]-2-pyridinyl]methyl]-7-phenyltriazolo[4,5-d]pyrimidin-5-amine.
What is the SMILES notation for 3-[[6-[[(3S)-oxolan-3-yl]oxymethyl]-2-pyridinyl]methyl]-7-phenyltriazolo[4,5-d]pyrimidin-5-amine?
The canonical SMILES for 3-[[6-[[(3S)-oxolan-3-yl]oxymethyl]-2-pyridinyl]methyl]-7-phenyltriazolo[4,5-d]pyrimidin-5-amine is Nc1nc(-c2ccccc2)c2nnn(Cc3cccc(CO[C@H]4CCOC4)n3)c2n1.
What is the InChIKey of 3-[[6-[[(3S)-oxolan-3-yl]oxymethyl]-2-pyridinyl]methyl]-7-phenyltriazolo[4,5-d]pyrimidin-5-amine?
The InChIKey is ARZYUYWYKVHYME-KRWDZBQOSA-N. The full InChI is InChI=1S/C21H21N7O2/c22-21-24-18(14-5-2-1-3-6-14)19-20(25-21)28(27-26-19)11-15-7-4-8-16(23-15)12-30-17-9-10-29-13-17/h1-8,17H,9-13H2,(H2,22,24,25)/t17-/m0/s1.
What are the key properties of 3-[[6-[[(3S)-oxolan-3-yl]oxymethyl]-2-pyridinyl]methyl]-7-phenyltriazolo[4,5-d]pyrimidin-5-amine?
3-[[6-[[(3S)-oxolan-3-yl]oxymethyl]-2-pyridinyl]methyl]-7-phenyltriazolo[4,5-d]pyrimidin-5-amine has a molecular weight of 403.45 g/mol, XLogP of 2.22, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[6-[[(3S)-oxolan-3-yl]oxymethyl]-2-pyridinyl]methyl]-7-phenyltriazolo[4,5-d]pyrimidin-5-amine is sourced from PubChem (CID 44554656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).