2-[4-[4-(6-amino-5-pyrimidin-2-yl-3-pyridinyl)piperidin-1-yl]-4-oxobutyl]-6-methyl-3H-pyrrolo[2,1-f][1,2,4]triazin-4-one

C25H28N8O2 — CID 136929601

IUPAC2-[4-[4-(6-amino-5-pyrimidin-2-yl-3-pyridinyl)piperidin-1-yl]-4-oxobutyl]-6-methyl-3H-pyrrolo[2,1-f][1,2,4]triazin-4-one
SMILESCc1cc2c(=O)[nH]c(CCCC(=O)N3CCC(c4cnc(N)c(-c5ncccn5)c4)CC3)nn2c1
InChIInChI=1S/C25H28N8O2/c1-16-12-20-25(35)30-21(31-33(20)15-16)4-2-5-22(34)32-10-6-17(7-11-32)18-13-19(23(26)29-14-18)24-27-8-3-9-28-24/h3,8-9,12-15,17H,2,4-7,10-11H2,1H3,(H2,26,29)(H,30,31,35)
InChIKeyMCGORZDXMWOCGO-UHFFFAOYSA-N
MW472.55 g/mol
LogP2.49
Rot. Bonds6

About 2-[4-[4-(6-amino-5-pyrimidin-2-yl-3-pyridinyl)piperidin-1-yl]-4-oxobutyl]-6-methyl-3H-pyrrolo[2,1-f][1,2,4]triazin-4-one

2-[4-[4-(6-amino-5-pyrimidin-2-yl-3-pyridinyl)piperidin-1-yl]-4-oxobutyl]-6-methyl-3H-pyrrolo[2,1-f][1,2,4]triazin-4-one (PubChem CID 136929601) has the molecular formula C25H28N8O2 and a molecular weight of 472.55 g/mol. Its IUPAC name is 2-[4-[4-(6-amino-5-pyrimidin-2-yl-3-pyridinyl)piperidin-1-yl]-4-oxobutyl]-6-methyl-3H-pyrrolo[2,1-f][1,2,4]triazin-4-one.

Molecular Properties

Compound Name2-[4-[4-(6-amino-5-pyrimidin-2-yl-3-pyridinyl)piperidin-1-yl]-4-oxobutyl]-6-methyl-3H-pyrrolo[2,1-f][1,2,4]triazin-4-one
PubChem CID136929601
Molecular FormulaC25H28N8O2
Molecular Weight472.55 g/mol
Exact Mass472.23
IUPAC Name2-[4-[4-(6-amino-5-pyrimidin-2-yl-3-pyridinyl)piperidin-1-yl]-4-oxobutyl]-6-methyl-3H-pyrrolo[2,1-f][1,2,4]triazin-4-one
SMILESCc1cc2c(=O)[nH]c(CCCC(=O)N3CCC(c4cnc(N)c(-c5ncccn5)c4)CC3)nn2c1
InChIInChI=1S/C25H28N8O2/c1-16-12-20-25(35)30-21(31-33(20)15-16)4-2-5-22(34)32-10-6-17(7-11-32)18-13-19(23(26)29-14-18)24-27-8-3-9-28-24/h3,8-9,12-15,17H,2,4-7,10-11H2,1H3,(H2,26,29)(H,30,31,35)
InChIKeyMCGORZDXMWOCGO-UHFFFAOYSA-N
XLogP2.49
TPSA135.16 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.55
LogP ≤ 52.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[4-(6-amino-5-pyrimidin-2-yl-3-pyridinyl)piperidin-1-yl]-4-oxobutyl]-6-methyl-3H-pyrrolo[2,1-f][1,2,4]triazin-4-one?
The IUPAC name of 2-[4-[4-(6-amino-5-pyrimidin-2-yl-3-pyridinyl)piperidin-1-yl]-4-oxobutyl]-6-methyl-3H-pyrrolo[2,1-f][1,2,4]triazin-4-one (CID 136929601) is 2-[4-[4-(6-amino-5-pyrimidin-2-yl-3-pyridinyl)piperidin-1-yl]-4-oxobutyl]-6-methyl-3H-pyrrolo[2,1-f][1,2,4]triazin-4-one.
What is the SMILES notation for 2-[4-[4-(6-amino-5-pyrimidin-2-yl-3-pyridinyl)piperidin-1-yl]-4-oxobutyl]-6-methyl-3H-pyrrolo[2,1-f][1,2,4]triazin-4-one?
The canonical SMILES for 2-[4-[4-(6-amino-5-pyrimidin-2-yl-3-pyridinyl)piperidin-1-yl]-4-oxobutyl]-6-methyl-3H-pyrrolo[2,1-f][1,2,4]triazin-4-one is Cc1cc2c(=O)[nH]c(CCCC(=O)N3CCC(c4cnc(N)c(-c5ncccn5)c4)CC3)nn2c1.
What is the InChIKey of 2-[4-[4-(6-amino-5-pyrimidin-2-yl-3-pyridinyl)piperidin-1-yl]-4-oxobutyl]-6-methyl-3H-pyrrolo[2,1-f][1,2,4]triazin-4-one?
The InChIKey is MCGORZDXMWOCGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28N8O2/c1-16-12-20-25(35)30-21(31-33(20)15-16)4-2-5-22(34)32-10-6-17(7-11-32)18-13-19(23(26)29-14-18)24-27-8-3-9-28-24/h3,8-9,12-15,17H,2,4-7,10-11H2,1H3,(H2,26,29)(H,30,31,35).
What are the key properties of 2-[4-[4-(6-amino-5-pyrimidin-2-yl-3-pyridinyl)piperidin-1-yl]-4-oxobutyl]-6-methyl-3H-pyrrolo[2,1-f][1,2,4]triazin-4-one?
2-[4-[4-(6-amino-5-pyrimidin-2-yl-3-pyridinyl)piperidin-1-yl]-4-oxobutyl]-6-methyl-3H-pyrrolo[2,1-f][1,2,4]triazin-4-one has a molecular weight of 472.55 g/mol, XLogP of 2.49, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[4-(6-amino-5-pyrimidin-2-yl-3-pyridinyl)piperidin-1-yl]-4-oxobutyl]-6-methyl-3H-pyrrolo[2,1-f][1,2,4]triazin-4-one is sourced from PubChem (CID 136929601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).