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

C20H21N7O — CID 54585792

IUPAC2-[2-(6-amino-3-pyridinyl)pyrimidin-4-yl]spiro[5,6-dihydro-1H-pyrrolo[3,2-c]pyridine-7,4'-piperidine]-4-one
SMILESNc1ccc(-c2nccc(-c3cc4c([nH]3)C3(CCNCC3)CNC4=O)n2)cn1
InChIInChI=1S/C20H21N7O/c21-16-2-1-12(10-24-16)18-23-6-3-14(27-18)15-9-13-17(26-15)20(11-25-19(13)28)4-7-22-8-5-20/h1-3,6,9-10,22,26H,4-5,7-8,11H2,(H2,21,24)(H,25,28)
InChIKeyPHJUBBLFCVIXDC-UHFFFAOYSA-N
MW375.44 g/mol
LogP1.48
Rot. Bonds2

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

2-[2-(6-amino-3-pyridinyl)pyrimidin-4-yl]spiro[5,6-dihydro-1H-pyrrolo[3,2-c]pyridine-7,4'-piperidine]-4-one (PubChem CID 54585792) has the molecular formula C20H21N7O and a molecular weight of 375.44 g/mol. Its IUPAC name is 2-[2-(6-amino-3-pyridinyl)pyrimidin-4-yl]spiro[5,6-dihydro-1H-pyrrolo[3,2-c]pyridine-7,4'-piperidine]-4-one.

Molecular Properties

Compound Name2-[2-(6-amino-3-pyridinyl)pyrimidin-4-yl]spiro[5,6-dihydro-1H-pyrrolo[3,2-c]pyridine-7,4'-piperidine]-4-one
PubChem CID54585792
Molecular FormulaC20H21N7O
Molecular Weight375.44 g/mol
Exact Mass375.18
IUPAC Name2-[2-(6-amino-3-pyridinyl)pyrimidin-4-yl]spiro[5,6-dihydro-1H-pyrrolo[3,2-c]pyridine-7,4'-piperidine]-4-one
SMILESNc1ccc(-c2nccc(-c3cc4c([nH]3)C3(CCNCC3)CNC4=O)n2)cn1
InChIInChI=1S/C20H21N7O/c21-16-2-1-12(10-24-16)18-23-6-3-14(27-18)15-9-13-17(26-15)20(11-25-19(13)28)4-7-22-8-5-20/h1-3,6,9-10,22,26H,4-5,7-8,11H2,(H2,21,24)(H,25,28)
InChIKeyPHJUBBLFCVIXDC-UHFFFAOYSA-N
XLogP1.48
TPSA121.61 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.44
LogP ≤ 51.48
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[2-(6-amino-3-pyridinyl)pyrimidin-4-yl]spiro[5,6-dihydro-1H-pyrrolo[3,2-c]pyridine-7,4'-piperidine]-4-one?
The IUPAC name of 2-[2-(6-amino-3-pyridinyl)pyrimidin-4-yl]spiro[5,6-dihydro-1H-pyrrolo[3,2-c]pyridine-7,4'-piperidine]-4-one (CID 54585792) is 2-[2-(6-amino-3-pyridinyl)pyrimidin-4-yl]spiro[5,6-dihydro-1H-pyrrolo[3,2-c]pyridine-7,4'-piperidine]-4-one.
What is the SMILES notation for 2-[2-(6-amino-3-pyridinyl)pyrimidin-4-yl]spiro[5,6-dihydro-1H-pyrrolo[3,2-c]pyridine-7,4'-piperidine]-4-one?
The canonical SMILES for 2-[2-(6-amino-3-pyridinyl)pyrimidin-4-yl]spiro[5,6-dihydro-1H-pyrrolo[3,2-c]pyridine-7,4'-piperidine]-4-one is Nc1ccc(-c2nccc(-c3cc4c([nH]3)C3(CCNCC3)CNC4=O)n2)cn1.
What is the InChIKey of 2-[2-(6-amino-3-pyridinyl)pyrimidin-4-yl]spiro[5,6-dihydro-1H-pyrrolo[3,2-c]pyridine-7,4'-piperidine]-4-one?
The InChIKey is PHJUBBLFCVIXDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21N7O/c21-16-2-1-12(10-24-16)18-23-6-3-14(27-18)15-9-13-17(26-15)20(11-25-19(13)28)4-7-22-8-5-20/h1-3,6,9-10,22,26H,4-5,7-8,11H2,(H2,21,24)(H,25,28).
What are the key properties of 2-[2-(6-amino-3-pyridinyl)pyrimidin-4-yl]spiro[5,6-dihydro-1H-pyrrolo[3,2-c]pyridine-7,4'-piperidine]-4-one?
2-[2-(6-amino-3-pyridinyl)pyrimidin-4-yl]spiro[5,6-dihydro-1H-pyrrolo[3,2-c]pyridine-7,4'-piperidine]-4-one has a molecular weight of 375.44 g/mol, XLogP of 1.48, 2 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(6-amino-3-pyridinyl)pyrimidin-4-yl]spiro[5,6-dihydro-1H-pyrrolo[3,2-c]pyridine-7,4'-piperidine]-4-one is sourced from PubChem (CID 54585792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).