3-[8-(7-azabicyclo[2.2.1]heptan-7-yl)-2-[(6-piperazin-1-ylpyridazin-3-yl)amino]pyrido[3,4-d]pyrimidin-6-yl]cyclopentan-1-one

C26H31N9O — CID 175725202

IUPAC3-[8-(7-azabicyclo[2.2.1]heptan-7-yl)-2-[(6-piperazin-1-ylpyridazin-3-yl)amino]pyrido[3,4-d]pyrimidin-6-yl]cyclopentan-1-one
SMILESO=C1CCC(c2cc3cnc(Nc4ccc(N5CCNCC5)nn4)nc3c(N3C4CCC3CC4)n2)C1
InChIInChI=1S/C26H31N9O/c36-20-6-1-16(13-20)21-14-17-15-28-26(30-22-7-8-23(33-32-22)34-11-9-27-10-12-34)31-24(17)25(29-21)35-18-2-3-19(35)5-4-18/h7-8,14-16,18-19,27H,1-6,9-13H2,(H,28,30,31,32)
InChIKeyCJJFQLDJFGEUHP-UHFFFAOYSA-N
MW485.60 g/mol
LogP2.94
Rot. Bonds5

About 3-[8-(7-azabicyclo[2.2.1]heptan-7-yl)-2-[(6-piperazin-1-ylpyridazin-3-yl)amino]pyrido[3,4-d]pyrimidin-6-yl]cyclopentan-1-one

3-[8-(7-azabicyclo[2.2.1]heptan-7-yl)-2-[(6-piperazin-1-ylpyridazin-3-yl)amino]pyrido[3,4-d]pyrimidin-6-yl]cyclopentan-1-one (PubChem CID 175725202) has the molecular formula C26H31N9O and a molecular weight of 485.60 g/mol. Its IUPAC name is 3-[8-(7-azabicyclo[2.2.1]heptan-7-yl)-2-[(6-piperazin-1-ylpyridazin-3-yl)amino]pyrido[3,4-d]pyrimidin-6-yl]cyclopentan-1-one.

Molecular Properties

Compound Name3-[8-(7-azabicyclo[2.2.1]heptan-7-yl)-2-[(6-piperazin-1-ylpyridazin-3-yl)amino]pyrido[3,4-d]pyrimidin-6-yl]cyclopentan-1-one
PubChem CID175725202
Molecular FormulaC26H31N9O
Molecular Weight485.60 g/mol
Exact Mass485.27
IUPAC Name3-[8-(7-azabicyclo[2.2.1]heptan-7-yl)-2-[(6-piperazin-1-ylpyridazin-3-yl)amino]pyrido[3,4-d]pyrimidin-6-yl]cyclopentan-1-one
SMILESO=C1CCC(c2cc3cnc(Nc4ccc(N5CCNCC5)nn4)nc3c(N3C4CCC3CC4)n2)C1
InChIInChI=1S/C26H31N9O/c36-20-6-1-16(13-20)21-14-17-15-28-26(30-22-7-8-23(33-32-22)34-11-9-27-10-12-34)31-24(17)25(29-21)35-18-2-3-19(35)5-4-18/h7-8,14-16,18-19,27H,1-6,9-13H2,(H,28,30,31,32)
InChIKeyCJJFQLDJFGEUHP-UHFFFAOYSA-N
XLogP2.94
TPSA112.06 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.60
LogP ≤ 52.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Analyze 3-[8-(7-azabicyclo[2.2.1]heptan-7-yl)-2-[(6-piperazin-1-ylpyridazin-3-yl)amino]pyrido[3,4-d]pyrimidin-6-yl]cyclopentan-1-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[8-(7-azabicyclo[2.2.1]heptan-7-yl)-2-[(6-piperazin-1-ylpyridazin-3-yl)amino]pyrido[3,4-d]pyrimidin-6-yl]cyclopentan-1-one?
The IUPAC name of 3-[8-(7-azabicyclo[2.2.1]heptan-7-yl)-2-[(6-piperazin-1-ylpyridazin-3-yl)amino]pyrido[3,4-d]pyrimidin-6-yl]cyclopentan-1-one (CID 175725202) is 3-[8-(7-azabicyclo[2.2.1]heptan-7-yl)-2-[(6-piperazin-1-ylpyridazin-3-yl)amino]pyrido[3,4-d]pyrimidin-6-yl]cyclopentan-1-one.
What is the SMILES notation for 3-[8-(7-azabicyclo[2.2.1]heptan-7-yl)-2-[(6-piperazin-1-ylpyridazin-3-yl)amino]pyrido[3,4-d]pyrimidin-6-yl]cyclopentan-1-one?
The canonical SMILES for 3-[8-(7-azabicyclo[2.2.1]heptan-7-yl)-2-[(6-piperazin-1-ylpyridazin-3-yl)amino]pyrido[3,4-d]pyrimidin-6-yl]cyclopentan-1-one is O=C1CCC(c2cc3cnc(Nc4ccc(N5CCNCC5)nn4)nc3c(N3C4CCC3CC4)n2)C1.
What is the InChIKey of 3-[8-(7-azabicyclo[2.2.1]heptan-7-yl)-2-[(6-piperazin-1-ylpyridazin-3-yl)amino]pyrido[3,4-d]pyrimidin-6-yl]cyclopentan-1-one?
The InChIKey is CJJFQLDJFGEUHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31N9O/c36-20-6-1-16(13-20)21-14-17-15-28-26(30-22-7-8-23(33-32-22)34-11-9-27-10-12-34)31-24(17)25(29-21)35-18-2-3-19(35)5-4-18/h7-8,14-16,18-19,27H,1-6,9-13H2,(H,28,30,31,32).
What are the key properties of 3-[8-(7-azabicyclo[2.2.1]heptan-7-yl)-2-[(6-piperazin-1-ylpyridazin-3-yl)amino]pyrido[3,4-d]pyrimidin-6-yl]cyclopentan-1-one?
3-[8-(7-azabicyclo[2.2.1]heptan-7-yl)-2-[(6-piperazin-1-ylpyridazin-3-yl)amino]pyrido[3,4-d]pyrimidin-6-yl]cyclopentan-1-one has a molecular weight of 485.60 g/mol, XLogP of 2.94, 5 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[8-(7-azabicyclo[2.2.1]heptan-7-yl)-2-[(6-piperazin-1-ylpyridazin-3-yl)amino]pyrido[3,4-d]pyrimidin-6-yl]cyclopentan-1-one is sourced from PubChem (CID 175725202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).