5-[7-(methoxymethyl)-4-[(3R)-3-methylmorpholin-4-yl]pyrrolo[2,1-f][1,2,4]triazin-2-yl]pyrimidin-2-amine

C17H21N7O2 — CID 122185249

IUPAC5-[7-(methoxymethyl)-4-[(3R)-3-methylmorpholin-4-yl]pyrrolo[2,1-f][1,2,4]triazin-2-yl]pyrimidin-2-amine
SMILESCOCc1ccc2c(N3CCOC[C@H]3C)nc(-c3cnc(N)nc3)nn12
InChIInChI=1S/C17H21N7O2/c1-11-9-26-6-5-23(11)16-14-4-3-13(10-25-2)24(14)22-15(21-16)12-7-19-17(18)20-8-12/h3-4,7-8,11H,5-6,9-10H2,1-2H3,(H2,18,19,20)/t11-/m1/s1
InChIKeyKQAFWWHWJXAIMV-LLVKDONJSA-N
MW355.40 g/mol
LogP1.14
Rot. Bonds4

About 5-[7-(methoxymethyl)-4-[(3R)-3-methylmorpholin-4-yl]pyrrolo[2,1-f][1,2,4]triazin-2-yl]pyrimidin-2-amine

5-[7-(methoxymethyl)-4-[(3R)-3-methylmorpholin-4-yl]pyrrolo[2,1-f][1,2,4]triazin-2-yl]pyrimidin-2-amine (PubChem CID 122185249) has the molecular formula C17H21N7O2 and a molecular weight of 355.40 g/mol. Its IUPAC name is 5-[7-(methoxymethyl)-4-[(3R)-3-methylmorpholin-4-yl]pyrrolo[2,1-f][1,2,4]triazin-2-yl]pyrimidin-2-amine.

Molecular Properties

Compound Name5-[7-(methoxymethyl)-4-[(3R)-3-methylmorpholin-4-yl]pyrrolo[2,1-f][1,2,4]triazin-2-yl]pyrimidin-2-amine
PubChem CID122185249
Molecular FormulaC17H21N7O2
Molecular Weight355.40 g/mol
Exact Mass355.18
IUPAC Name5-[7-(methoxymethyl)-4-[(3R)-3-methylmorpholin-4-yl]pyrrolo[2,1-f][1,2,4]triazin-2-yl]pyrimidin-2-amine
SMILESCOCc1ccc2c(N3CCOC[C@H]3C)nc(-c3cnc(N)nc3)nn12
InChIInChI=1S/C17H21N7O2/c1-11-9-26-6-5-23(11)16-14-4-3-13(10-25-2)24(14)22-15(21-16)12-7-19-17(18)20-8-12/h3-4,7-8,11H,5-6,9-10H2,1-2H3,(H2,18,19,20)/t11-/m1/s1
InChIKeyKQAFWWHWJXAIMV-LLVKDONJSA-N
XLogP1.14
TPSA103.69 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.40
LogP ≤ 51.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 5-[7-(methoxymethyl)-4-[(3R)-3-methylmorpholin-4-yl]pyrrolo[2,1-f][1,2,4]triazin-2-yl]pyrimidin-2-amine?
The IUPAC name of 5-[7-(methoxymethyl)-4-[(3R)-3-methylmorpholin-4-yl]pyrrolo[2,1-f][1,2,4]triazin-2-yl]pyrimidin-2-amine (CID 122185249) is 5-[7-(methoxymethyl)-4-[(3R)-3-methylmorpholin-4-yl]pyrrolo[2,1-f][1,2,4]triazin-2-yl]pyrimidin-2-amine.
What is the SMILES notation for 5-[7-(methoxymethyl)-4-[(3R)-3-methylmorpholin-4-yl]pyrrolo[2,1-f][1,2,4]triazin-2-yl]pyrimidin-2-amine?
The canonical SMILES for 5-[7-(methoxymethyl)-4-[(3R)-3-methylmorpholin-4-yl]pyrrolo[2,1-f][1,2,4]triazin-2-yl]pyrimidin-2-amine is COCc1ccc2c(N3CCOC[C@H]3C)nc(-c3cnc(N)nc3)nn12.
What is the InChIKey of 5-[7-(methoxymethyl)-4-[(3R)-3-methylmorpholin-4-yl]pyrrolo[2,1-f][1,2,4]triazin-2-yl]pyrimidin-2-amine?
The InChIKey is KQAFWWHWJXAIMV-LLVKDONJSA-N. The full InChI is InChI=1S/C17H21N7O2/c1-11-9-26-6-5-23(11)16-14-4-3-13(10-25-2)24(14)22-15(21-16)12-7-19-17(18)20-8-12/h3-4,7-8,11H,5-6,9-10H2,1-2H3,(H2,18,19,20)/t11-/m1/s1.
What are the key properties of 5-[7-(methoxymethyl)-4-[(3R)-3-methylmorpholin-4-yl]pyrrolo[2,1-f][1,2,4]triazin-2-yl]pyrimidin-2-amine?
5-[7-(methoxymethyl)-4-[(3R)-3-methylmorpholin-4-yl]pyrrolo[2,1-f][1,2,4]triazin-2-yl]pyrimidin-2-amine has a molecular weight of 355.40 g/mol, XLogP of 1.14, 4 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[7-(methoxymethyl)-4-[(3R)-3-methylmorpholin-4-yl]pyrrolo[2,1-f][1,2,4]triazin-2-yl]pyrimidin-2-amine is sourced from PubChem (CID 122185249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).