2-[2-(4-piperazin-1-ylphenyl)pyrimidin-4-yl]spiro[5,6-dihydro-1H-pyrrolo[3,2-c]pyridine-7,1'-cyclopropane]-4-one

C23H24N6O — CID 166461748

IUPAC2-[2-(4-piperazin-1-ylphenyl)pyrimidin-4-yl]spiro[5,6-dihydro-1H-pyrrolo[3,2-c]pyridine-7,1'-cyclopropane]-4-one
SMILESO=C1NCC2(CC2)c2[nH]c(-c3ccnc(-c4ccc(N5CCNCC5)cc4)n3)cc21
InChIInChI=1S/C23H24N6O/c30-22-17-13-19(27-20(17)23(6-7-23)14-26-22)18-5-8-25-21(28-18)15-1-3-16(4-2-15)29-11-9-24-10-12-29/h1-5,8,13,24,27H,6-7,9-12,14H2,(H,26,30)
InChIKeyZJPDOIVXBDRWTN-UHFFFAOYSA-N
MW400.49 g/mol
LogP2.32
Rot. Bonds3

About 2-[2-(4-piperazin-1-ylphenyl)pyrimidin-4-yl]spiro[5,6-dihydro-1H-pyrrolo[3,2-c]pyridine-7,1'-cyclopropane]-4-one

2-[2-(4-piperazin-1-ylphenyl)pyrimidin-4-yl]spiro[5,6-dihydro-1H-pyrrolo[3,2-c]pyridine-7,1'-cyclopropane]-4-one (PubChem CID 166461748) has the molecular formula C23H24N6O and a molecular weight of 400.49 g/mol. Its IUPAC name is 2-[2-(4-piperazin-1-ylphenyl)pyrimidin-4-yl]spiro[5,6-dihydro-1H-pyrrolo[3,2-c]pyridine-7,1'-cyclopropane]-4-one.

Molecular Properties

Compound Name2-[2-(4-piperazin-1-ylphenyl)pyrimidin-4-yl]spiro[5,6-dihydro-1H-pyrrolo[3,2-c]pyridine-7,1'-cyclopropane]-4-one
PubChem CID166461748
Molecular FormulaC23H24N6O
Molecular Weight400.49 g/mol
Exact Mass400.20
IUPAC Name2-[2-(4-piperazin-1-ylphenyl)pyrimidin-4-yl]spiro[5,6-dihydro-1H-pyrrolo[3,2-c]pyridine-7,1'-cyclopropane]-4-one
SMILESO=C1NCC2(CC2)c2[nH]c(-c3ccnc(-c4ccc(N5CCNCC5)cc4)n3)cc21
InChIInChI=1S/C23H24N6O/c30-22-17-13-19(27-20(17)23(6-7-23)14-26-22)18-5-8-25-21(28-18)15-1-3-16(4-2-15)29-11-9-24-10-12-29/h1-5,8,13,24,27H,6-7,9-12,14H2,(H,26,30)
InChIKeyZJPDOIVXBDRWTN-UHFFFAOYSA-N
XLogP2.32
TPSA85.94 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.49
LogP ≤ 52.32
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[2-(4-piperazin-1-ylphenyl)pyrimidin-4-yl]spiro[5,6-dihydro-1H-pyrrolo[3,2-c]pyridine-7,1'-cyclopropane]-4-one?
The IUPAC name of 2-[2-(4-piperazin-1-ylphenyl)pyrimidin-4-yl]spiro[5,6-dihydro-1H-pyrrolo[3,2-c]pyridine-7,1'-cyclopropane]-4-one (CID 166461748) is 2-[2-(4-piperazin-1-ylphenyl)pyrimidin-4-yl]spiro[5,6-dihydro-1H-pyrrolo[3,2-c]pyridine-7,1'-cyclopropane]-4-one.
What is the SMILES notation for 2-[2-(4-piperazin-1-ylphenyl)pyrimidin-4-yl]spiro[5,6-dihydro-1H-pyrrolo[3,2-c]pyridine-7,1'-cyclopropane]-4-one?
The canonical SMILES for 2-[2-(4-piperazin-1-ylphenyl)pyrimidin-4-yl]spiro[5,6-dihydro-1H-pyrrolo[3,2-c]pyridine-7,1'-cyclopropane]-4-one is O=C1NCC2(CC2)c2[nH]c(-c3ccnc(-c4ccc(N5CCNCC5)cc4)n3)cc21.
What is the InChIKey of 2-[2-(4-piperazin-1-ylphenyl)pyrimidin-4-yl]spiro[5,6-dihydro-1H-pyrrolo[3,2-c]pyridine-7,1'-cyclopropane]-4-one?
The InChIKey is ZJPDOIVXBDRWTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24N6O/c30-22-17-13-19(27-20(17)23(6-7-23)14-26-22)18-5-8-25-21(28-18)15-1-3-16(4-2-15)29-11-9-24-10-12-29/h1-5,8,13,24,27H,6-7,9-12,14H2,(H,26,30).
What are the key properties of 2-[2-(4-piperazin-1-ylphenyl)pyrimidin-4-yl]spiro[5,6-dihydro-1H-pyrrolo[3,2-c]pyridine-7,1'-cyclopropane]-4-one?
2-[2-(4-piperazin-1-ylphenyl)pyrimidin-4-yl]spiro[5,6-dihydro-1H-pyrrolo[3,2-c]pyridine-7,1'-cyclopropane]-4-one has a molecular weight of 400.49 g/mol, XLogP of 2.32, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(4-piperazin-1-ylphenyl)pyrimidin-4-yl]spiro[5,6-dihydro-1H-pyrrolo[3,2-c]pyridine-7,1'-cyclopropane]-4-one is sourced from PubChem (CID 166461748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).