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

C25H28N6O — CID 166461451

IUPAC2-[2-(4-piperazin-1-ylphenyl)pyrimidin-4-yl]spiro[5,6-dihydro-1H-pyrrolo[3,2-c]pyridine-7,1'-cyclopentane]-4-one
SMILESO=C1NCC2(CCCC2)c2[nH]c(-c3ccnc(-c4ccc(N5CCNCC5)cc4)n3)cc21
InChIInChI=1S/C25H28N6O/c32-24-19-15-21(29-22(19)25(16-28-24)8-1-2-9-25)20-7-10-27-23(30-20)17-3-5-18(6-4-17)31-13-11-26-12-14-31/h3-7,10,15,26,29H,1-2,8-9,11-14,16H2,(H,28,32)
InChIKeyRDMZXVXHEQARRF-UHFFFAOYSA-N
MW428.54 g/mol
LogP3.10
Rot. Bonds3

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

2-[2-(4-piperazin-1-ylphenyl)pyrimidin-4-yl]spiro[5,6-dihydro-1H-pyrrolo[3,2-c]pyridine-7,1'-cyclopentane]-4-one (PubChem CID 166461451) has the molecular formula C25H28N6O and a molecular weight of 428.54 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'-cyclopentane]-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'-cyclopentane]-4-one
PubChem CID166461451
Molecular FormulaC25H28N6O
Molecular Weight428.54 g/mol
Exact Mass428.23
IUPAC Name2-[2-(4-piperazin-1-ylphenyl)pyrimidin-4-yl]spiro[5,6-dihydro-1H-pyrrolo[3,2-c]pyridine-7,1'-cyclopentane]-4-one
SMILESO=C1NCC2(CCCC2)c2[nH]c(-c3ccnc(-c4ccc(N5CCNCC5)cc4)n3)cc21
InChIInChI=1S/C25H28N6O/c32-24-19-15-21(29-22(19)25(16-28-24)8-1-2-9-25)20-7-10-27-23(30-20)17-3-5-18(6-4-17)31-13-11-26-12-14-31/h3-7,10,15,26,29H,1-2,8-9,11-14,16H2,(H,28,32)
InChIKeyRDMZXVXHEQARRF-UHFFFAOYSA-N
XLogP3.10
TPSA85.94 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.54
LogP ≤ 53.10
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

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
2-[2-(4-methylphenyl)pyrimidin-4-yl]spiro[5,6-dihydro-1H-pyrrolo[3,2-c]pyridine-7,1'-cyclopropane]-4-one
CID 170262730
1-[4-[3-[[4-[4-[4-(4-oxospiro[5,6-dihydro-1H-pyrrolo[3,2-c]pyridine-7,1'-cyclopentane]-2-yl)pyrimidin-2-yl]phenyl]piperazin-1-yl]methyl]azetidin-1-yl]phenyl]-1,3-diazinane-2,4-dione
CID 167288792
2-[2-(4-cyclohexylphenyl)pyrimidin-4-yl]spiro[5,6-dihydro-1H-pyrrolo[3,2-c]pyridine-7,4'-piperidine]-4-one
CID 53246832
2-[2-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]spiro[5,6-dihydro-1H-pyrrolo[3,2-c]pyridine-7,4'-piperidine]-4-one
CID 53246831
2-[2-(4-propan-2-ylphenyl)pyrimidin-4-yl]spiro[5,6-dihydro-1H-pyrrolo[3,2-c]pyridine-7,1'-cyclobutane]-4-one
CID 166461918
2-[2-(4-phenoxyphenyl)pyrimidin-4-yl]spiro[5,6-dihydro-1H-pyrrolo[3,2-c]pyridine-7,4'-piperidine]-4-one
CID 53246829
2-[2-[4-[4-[1-[4-(2-hydroxy-4-oxo-1,3-diazinan-1-yl)isoquinolin-8-yl]azetidin-3-yl]piperazin-1-yl]phenyl]pyrimidin-4-yl]spiro[5,6-dihydro-1H-pyrrolo[3,2-c]pyridine-7,1'-cyclopentane]-4-one
CID 166461379
2-[2-(6-piperazin-1-yl-3-pyridinyl)-4-pyridinyl]spiro[5,6-dihydro-1H-pyrrolo[3,2-c]pyridine-7,1'-cyclopropane]-4-one
CID 166461394
3-[3-methyl-2-oxo-5-[3-[[4-[4-[4-(4-oxospiro[5,6-dihydro-1H-pyrrolo[3,2-c]pyridine-7,1'-cyclopentane]-2-yl)pyrimidin-2-yl]phenyl]piperazin-1-yl]methyl]azetidin-1-yl]benzimidazol-1-yl]piperidine-2,6-dione
CID 167289063
2-[2-(1,3-benzothiazol-2-yl)pyrimidin-4-yl]spiro[5,6-dihydro-1H-pyrrolo[3,2-c]pyridine-7,4'-piperidine]-4-one
CID 86762495
3-[3-methyl-2-oxo-5-[3-[[4-[4-[4-(4-oxospiro[5,6-dihydro-1H-pyrrolo[3,2-c]pyridine-7,1'-cyclopropane]-2-yl)pyrimidin-2-yl]phenyl]piperazin-1-yl]methyl]azetidin-1-yl]benzimidazol-1-yl]piperidine-2,6-dione
CID 166461605

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'-cyclopentane]-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'-cyclopentane]-4-one (CID 166461451) is 2-[2-(4-piperazin-1-ylphenyl)pyrimidin-4-yl]spiro[5,6-dihydro-1H-pyrrolo[3,2-c]pyridine-7,1'-cyclopentane]-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'-cyclopentane]-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'-cyclopentane]-4-one is O=C1NCC2(CCCC2)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'-cyclopentane]-4-one?
The InChIKey is RDMZXVXHEQARRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28N6O/c32-24-19-15-21(29-22(19)25(16-28-24)8-1-2-9-25)20-7-10-27-23(30-20)17-3-5-18(6-4-17)31-13-11-26-12-14-31/h3-7,10,15,26,29H,1-2,8-9,11-14,16H2,(H,28,32).
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'-cyclopentane]-4-one?
2-[2-(4-piperazin-1-ylphenyl)pyrimidin-4-yl]spiro[5,6-dihydro-1H-pyrrolo[3,2-c]pyridine-7,1'-cyclopentane]-4-one has a molecular weight of 428.54 g/mol, XLogP of 3.10, 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'-cyclopentane]-4-one is sourced from PubChem (CID 166461451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).