(7S)-2-(2-pyridin-3-ylpyrimidin-4-yl)spiro[5,6-dihydro-1H-pyrrolo[3,2-c]pyridine-7,3'-piperidine]-4-one

C20H20N6O — CID 54582533

IUPAC(7S)-2-(2-pyridin-3-ylpyrimidin-4-yl)spiro[5,6-dihydro-1H-pyrrolo[3,2-c]pyridine-7,3'-piperidine]-4-one
SMILESO=C1NC[C@@]2(CCCNC2)c2[nH]c(-c3ccnc(-c4cccnc4)n3)cc21
InChIInChI=1S/C20H20N6O/c27-19-14-9-16(25-17(14)20(12-24-19)5-2-7-22-11-20)15-4-8-23-18(26-15)13-3-1-6-21-10-13/h1,3-4,6,8-10,22,25H,2,5,7,11-12H2,(H,24,27)/t20-/m0/s1
InChIKeyJCLSXGVSKDLMEO-FQEVSTJZSA-N
MW360.42 g/mol
LogP1.90
Rot. Bonds2

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

(7S)-2-(2-pyridin-3-ylpyrimidin-4-yl)spiro[5,6-dihydro-1H-pyrrolo[3,2-c]pyridine-7,3'-piperidine]-4-one (PubChem CID 54582533) has the molecular formula C20H20N6O and a molecular weight of 360.42 g/mol. Its IUPAC name is (7S)-2-(2-pyridin-3-ylpyrimidin-4-yl)spiro[5,6-dihydro-1H-pyrrolo[3,2-c]pyridine-7,3'-piperidine]-4-one.

Molecular Properties

Compound Name(7S)-2-(2-pyridin-3-ylpyrimidin-4-yl)spiro[5,6-dihydro-1H-pyrrolo[3,2-c]pyridine-7,3'-piperidine]-4-one
PubChem CID54582533
Molecular FormulaC20H20N6O
Molecular Weight360.42 g/mol
Exact Mass360.17
IUPAC Name(7S)-2-(2-pyridin-3-ylpyrimidin-4-yl)spiro[5,6-dihydro-1H-pyrrolo[3,2-c]pyridine-7,3'-piperidine]-4-one
SMILESO=C1NC[C@@]2(CCCNC2)c2[nH]c(-c3ccnc(-c4cccnc4)n3)cc21
InChIInChI=1S/C20H20N6O/c27-19-14-9-16(25-17(14)20(12-24-19)5-2-7-22-11-20)15-4-8-23-18(26-15)13-3-1-6-21-10-13/h1,3-4,6,8-10,22,25H,2,5,7,11-12H2,(H,24,27)/t20-/m0/s1
InChIKeyJCLSXGVSKDLMEO-FQEVSTJZSA-N
XLogP1.90
TPSA95.59 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.42
LogP ≤ 51.90
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (7S)-2-(2-pyridin-3-ylpyrimidin-4-yl)spiro[5,6-dihydro-1H-pyrrolo[3,2-c]pyridine-7,3'-piperidine]-4-one?
The IUPAC name of (7S)-2-(2-pyridin-3-ylpyrimidin-4-yl)spiro[5,6-dihydro-1H-pyrrolo[3,2-c]pyridine-7,3'-piperidine]-4-one (CID 54582533) is (7S)-2-(2-pyridin-3-ylpyrimidin-4-yl)spiro[5,6-dihydro-1H-pyrrolo[3,2-c]pyridine-7,3'-piperidine]-4-one.
What is the SMILES notation for (7S)-2-(2-pyridin-3-ylpyrimidin-4-yl)spiro[5,6-dihydro-1H-pyrrolo[3,2-c]pyridine-7,3'-piperidine]-4-one?
The canonical SMILES for (7S)-2-(2-pyridin-3-ylpyrimidin-4-yl)spiro[5,6-dihydro-1H-pyrrolo[3,2-c]pyridine-7,3'-piperidine]-4-one is O=C1NC[C@@]2(CCCNC2)c2[nH]c(-c3ccnc(-c4cccnc4)n3)cc21.
What is the InChIKey of (7S)-2-(2-pyridin-3-ylpyrimidin-4-yl)spiro[5,6-dihydro-1H-pyrrolo[3,2-c]pyridine-7,3'-piperidine]-4-one?
The InChIKey is JCLSXGVSKDLMEO-FQEVSTJZSA-N. The full InChI is InChI=1S/C20H20N6O/c27-19-14-9-16(25-17(14)20(12-24-19)5-2-7-22-11-20)15-4-8-23-18(26-15)13-3-1-6-21-10-13/h1,3-4,6,8-10,22,25H,2,5,7,11-12H2,(H,24,27)/t20-/m0/s1.
What are the key properties of (7S)-2-(2-pyridin-3-ylpyrimidin-4-yl)spiro[5,6-dihydro-1H-pyrrolo[3,2-c]pyridine-7,3'-piperidine]-4-one?
(7S)-2-(2-pyridin-3-ylpyrimidin-4-yl)spiro[5,6-dihydro-1H-pyrrolo[3,2-c]pyridine-7,3'-piperidine]-4-one has a molecular weight of 360.42 g/mol, XLogP of 1.90, 2 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (7S)-2-(2-pyridin-3-ylpyrimidin-4-yl)spiro[5,6-dihydro-1H-pyrrolo[3,2-c]pyridine-7,3'-piperidine]-4-one is sourced from PubChem (CID 54582533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).