2-[2-(5-methoxy-3-pyridinyl)pyrimidin-4-yl]spiro[5,6-dihydro-1H-pyrrolo[3,2-c]pyridine-7,3'-piperidine]-4-one

C21H22N6O2 — CID 54585793

IUPAC2-[2-(5-methoxy-3-pyridinyl)pyrimidin-4-yl]spiro[5,6-dihydro-1H-pyrrolo[3,2-c]pyridine-7,3'-piperidine]-4-one
SMILESCOc1cncc(-c2nccc(-c3cc4c([nH]3)C3(CCCNC3)CNC4=O)n2)c1
InChIInChI=1S/C21H22N6O2/c1-29-14-7-13(9-23-10-14)19-24-6-3-16(27-19)17-8-15-18(26-17)21(12-25-20(15)28)4-2-5-22-11-21/h3,6-10,22,26H,2,4-5,11-12H2,1H3,(H,25,28)
InChIKeyIIJWQBDPICTUBI-UHFFFAOYSA-N
MW390.45 g/mol
LogP1.91
Rot. Bonds3

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

2-[2-(5-methoxy-3-pyridinyl)pyrimidin-4-yl]spiro[5,6-dihydro-1H-pyrrolo[3,2-c]pyridine-7,3'-piperidine]-4-one (PubChem CID 54585793) has the molecular formula C21H22N6O2 and a molecular weight of 390.45 g/mol. Its IUPAC name is 2-[2-(5-methoxy-3-pyridinyl)pyrimidin-4-yl]spiro[5,6-dihydro-1H-pyrrolo[3,2-c]pyridine-7,3'-piperidine]-4-one.

Molecular Properties

Compound Name2-[2-(5-methoxy-3-pyridinyl)pyrimidin-4-yl]spiro[5,6-dihydro-1H-pyrrolo[3,2-c]pyridine-7,3'-piperidine]-4-one
PubChem CID54585793
Molecular FormulaC21H22N6O2
Molecular Weight390.45 g/mol
Exact Mass390.18
IUPAC Name2-[2-(5-methoxy-3-pyridinyl)pyrimidin-4-yl]spiro[5,6-dihydro-1H-pyrrolo[3,2-c]pyridine-7,3'-piperidine]-4-one
SMILESCOc1cncc(-c2nccc(-c3cc4c([nH]3)C3(CCCNC3)CNC4=O)n2)c1
InChIInChI=1S/C21H22N6O2/c1-29-14-7-13(9-23-10-14)19-24-6-3-16(27-19)17-8-15-18(26-17)21(12-25-20(15)28)4-2-5-22-11-21/h3,6-10,22,26H,2,4-5,11-12H2,1H3,(H,25,28)
InChIKeyIIJWQBDPICTUBI-UHFFFAOYSA-N
XLogP1.91
TPSA104.82 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.45
LogP ≤ 51.91
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[2-(5-methoxy-3-pyridinyl)pyrimidin-4-yl]spiro[5,6-dihydro-1H-pyrrolo[3,2-c]pyridine-7,3'-piperidine]-4-one?
The IUPAC name of 2-[2-(5-methoxy-3-pyridinyl)pyrimidin-4-yl]spiro[5,6-dihydro-1H-pyrrolo[3,2-c]pyridine-7,3'-piperidine]-4-one (CID 54585793) is 2-[2-(5-methoxy-3-pyridinyl)pyrimidin-4-yl]spiro[5,6-dihydro-1H-pyrrolo[3,2-c]pyridine-7,3'-piperidine]-4-one.
What is the SMILES notation for 2-[2-(5-methoxy-3-pyridinyl)pyrimidin-4-yl]spiro[5,6-dihydro-1H-pyrrolo[3,2-c]pyridine-7,3'-piperidine]-4-one?
The canonical SMILES for 2-[2-(5-methoxy-3-pyridinyl)pyrimidin-4-yl]spiro[5,6-dihydro-1H-pyrrolo[3,2-c]pyridine-7,3'-piperidine]-4-one is COc1cncc(-c2nccc(-c3cc4c([nH]3)C3(CCCNC3)CNC4=O)n2)c1.
What is the InChIKey of 2-[2-(5-methoxy-3-pyridinyl)pyrimidin-4-yl]spiro[5,6-dihydro-1H-pyrrolo[3,2-c]pyridine-7,3'-piperidine]-4-one?
The InChIKey is IIJWQBDPICTUBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N6O2/c1-29-14-7-13(9-23-10-14)19-24-6-3-16(27-19)17-8-15-18(26-17)21(12-25-20(15)28)4-2-5-22-11-21/h3,6-10,22,26H,2,4-5,11-12H2,1H3,(H,25,28).
What are the key properties of 2-[2-(5-methoxy-3-pyridinyl)pyrimidin-4-yl]spiro[5,6-dihydro-1H-pyrrolo[3,2-c]pyridine-7,3'-piperidine]-4-one?
2-[2-(5-methoxy-3-pyridinyl)pyrimidin-4-yl]spiro[5,6-dihydro-1H-pyrrolo[3,2-c]pyridine-7,3'-piperidine]-4-one has a molecular weight of 390.45 g/mol, XLogP of 1.91, 3 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(5-methoxy-3-pyridinyl)pyrimidin-4-yl]spiro[5,6-dihydro-1H-pyrrolo[3,2-c]pyridine-7,3'-piperidine]-4-one is sourced from PubChem (CID 54585793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).