5-[7-[(4-methylpiperazin-1-yl)methyl]-4-morpholin-4-ylpyrrolo[2,1-f][1,2,4]triazin-2-yl]pyrimidin-2-amine

C20H27N9O — CID 122184949

IUPAC5-[7-[(4-methylpiperazin-1-yl)methyl]-4-morpholin-4-ylpyrrolo[2,1-f][1,2,4]triazin-2-yl]pyrimidin-2-amine
SMILESCN1CCN(Cc2ccc3c(N4CCOCC4)nc(-c4cnc(N)nc4)nn23)CC1
InChIInChI=1S/C20H27N9O/c1-26-4-6-27(7-5-26)14-16-2-3-17-19(28-8-10-30-11-9-28)24-18(25-29(16)17)15-12-22-20(21)23-13-15/h2-3,12-13H,4-11,14H2,1H3,(H2,21,22,23)
InChIKeyCKKZKTKTZAOPGS-UHFFFAOYSA-N
MW409.50 g/mol
LogP0.35
Rot. Bonds4

About 5-[7-[(4-methylpiperazin-1-yl)methyl]-4-morpholin-4-ylpyrrolo[2,1-f][1,2,4]triazin-2-yl]pyrimidin-2-amine

5-[7-[(4-methylpiperazin-1-yl)methyl]-4-morpholin-4-ylpyrrolo[2,1-f][1,2,4]triazin-2-yl]pyrimidin-2-amine (PubChem CID 122184949) has the molecular formula C20H27N9O and a molecular weight of 409.50 g/mol. Its IUPAC name is 5-[7-[(4-methylpiperazin-1-yl)methyl]-4-morpholin-4-ylpyrrolo[2,1-f][1,2,4]triazin-2-yl]pyrimidin-2-amine.

Molecular Properties

Compound Name5-[7-[(4-methylpiperazin-1-yl)methyl]-4-morpholin-4-ylpyrrolo[2,1-f][1,2,4]triazin-2-yl]pyrimidin-2-amine
PubChem CID122184949
Molecular FormulaC20H27N9O
Molecular Weight409.50 g/mol
Exact Mass409.23
IUPAC Name5-[7-[(4-methylpiperazin-1-yl)methyl]-4-morpholin-4-ylpyrrolo[2,1-f][1,2,4]triazin-2-yl]pyrimidin-2-amine
SMILESCN1CCN(Cc2ccc3c(N4CCOCC4)nc(-c4cnc(N)nc4)nn23)CC1
InChIInChI=1S/C20H27N9O/c1-26-4-6-27(7-5-26)14-16-2-3-17-19(28-8-10-30-11-9-28)24-18(25-29(16)17)15-12-22-20(21)23-13-15/h2-3,12-13H,4-11,14H2,1H3,(H2,21,22,23)
InChIKeyCKKZKTKTZAOPGS-UHFFFAOYSA-N
XLogP0.35
TPSA100.94 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.50
LogP ≤ 50.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of 5-[7-[(4-methylpiperazin-1-yl)methyl]-4-morpholin-4-ylpyrrolo[2,1-f][1,2,4]triazin-2-yl]pyrimidin-2-amine?
The IUPAC name of 5-[7-[(4-methylpiperazin-1-yl)methyl]-4-morpholin-4-ylpyrrolo[2,1-f][1,2,4]triazin-2-yl]pyrimidin-2-amine (CID 122184949) is 5-[7-[(4-methylpiperazin-1-yl)methyl]-4-morpholin-4-ylpyrrolo[2,1-f][1,2,4]triazin-2-yl]pyrimidin-2-amine.
What is the SMILES notation for 5-[7-[(4-methylpiperazin-1-yl)methyl]-4-morpholin-4-ylpyrrolo[2,1-f][1,2,4]triazin-2-yl]pyrimidin-2-amine?
The canonical SMILES for 5-[7-[(4-methylpiperazin-1-yl)methyl]-4-morpholin-4-ylpyrrolo[2,1-f][1,2,4]triazin-2-yl]pyrimidin-2-amine is CN1CCN(Cc2ccc3c(N4CCOCC4)nc(-c4cnc(N)nc4)nn23)CC1.
What is the InChIKey of 5-[7-[(4-methylpiperazin-1-yl)methyl]-4-morpholin-4-ylpyrrolo[2,1-f][1,2,4]triazin-2-yl]pyrimidin-2-amine?
The InChIKey is CKKZKTKTZAOPGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27N9O/c1-26-4-6-27(7-5-26)14-16-2-3-17-19(28-8-10-30-11-9-28)24-18(25-29(16)17)15-12-22-20(21)23-13-15/h2-3,12-13H,4-11,14H2,1H3,(H2,21,22,23).
What are the key properties of 5-[7-[(4-methylpiperazin-1-yl)methyl]-4-morpholin-4-ylpyrrolo[2,1-f][1,2,4]triazin-2-yl]pyrimidin-2-amine?
5-[7-[(4-methylpiperazin-1-yl)methyl]-4-morpholin-4-ylpyrrolo[2,1-f][1,2,4]triazin-2-yl]pyrimidin-2-amine has a molecular weight of 409.50 g/mol, XLogP of 0.35, 4 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[7-[(4-methylpiperazin-1-yl)methyl]-4-morpholin-4-ylpyrrolo[2,1-f][1,2,4]triazin-2-yl]pyrimidin-2-amine is sourced from PubChem (CID 122184949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).