5-[2-[(2-oxo-1,3-dihydroindol-5-yl)amino]pyrimidin-4-yl]-2-pyrrolidin-1-ylbenzonitrile

C23H20N6O — CID 56646218

IUPAC5-[2-[(2-oxo-1,3-dihydroindol-5-yl)amino]pyrimidin-4-yl]-2-pyrrolidin-1-ylbenzonitrile
SMILESN#Cc1cc(-c2ccnc(Nc3ccc4c(c3)CC(=O)N4)n2)ccc1N1CCCC1
InChIInChI=1S/C23H20N6O/c24-14-17-11-15(3-6-21(17)29-9-1-2-10-29)20-7-8-25-23(28-20)26-18-4-5-19-16(12-18)13-22(30)27-19/h3-8,11-12H,1-2,9-10,13H2,(H,27,30)(H,25,26,28)
InChIKeyDHPSFJYFPJRCTN-UHFFFAOYSA-N
MW396.45 g/mol
LogP3.85
Rot. Bonds4

About 5-[2-[(2-oxo-1,3-dihydroindol-5-yl)amino]pyrimidin-4-yl]-2-pyrrolidin-1-ylbenzonitrile

5-[2-[(2-oxo-1,3-dihydroindol-5-yl)amino]pyrimidin-4-yl]-2-pyrrolidin-1-ylbenzonitrile (PubChem CID 56646218) has the molecular formula C23H20N6O and a molecular weight of 396.45 g/mol. Its IUPAC name is 5-[2-[(2-oxo-1,3-dihydroindol-5-yl)amino]pyrimidin-4-yl]-2-pyrrolidin-1-ylbenzonitrile.

Molecular Properties

Compound Name5-[2-[(2-oxo-1,3-dihydroindol-5-yl)amino]pyrimidin-4-yl]-2-pyrrolidin-1-ylbenzonitrile
PubChem CID56646218
Molecular FormulaC23H20N6O
Molecular Weight396.45 g/mol
Exact Mass396.17
IUPAC Name5-[2-[(2-oxo-1,3-dihydroindol-5-yl)amino]pyrimidin-4-yl]-2-pyrrolidin-1-ylbenzonitrile
SMILESN#Cc1cc(-c2ccnc(Nc3ccc4c(c3)CC(=O)N4)n2)ccc1N1CCCC1
InChIInChI=1S/C23H20N6O/c24-14-17-11-15(3-6-21(17)29-9-1-2-10-29)20-7-8-25-23(28-20)26-18-4-5-19-16(12-18)13-22(30)27-19/h3-8,11-12H,1-2,9-10,13H2,(H,27,30)(H,25,26,28)
InChIKeyDHPSFJYFPJRCTN-UHFFFAOYSA-N
XLogP3.85
TPSA93.94 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.45
LogP ≤ 53.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-[2-[(2-oxo-1,3-dihydroindol-5-yl)amino]pyrimidin-4-yl]-2-pyrrolidin-1-ylbenzonitrile?
The IUPAC name of 5-[2-[(2-oxo-1,3-dihydroindol-5-yl)amino]pyrimidin-4-yl]-2-pyrrolidin-1-ylbenzonitrile (CID 56646218) is 5-[2-[(2-oxo-1,3-dihydroindol-5-yl)amino]pyrimidin-4-yl]-2-pyrrolidin-1-ylbenzonitrile.
What is the SMILES notation for 5-[2-[(2-oxo-1,3-dihydroindol-5-yl)amino]pyrimidin-4-yl]-2-pyrrolidin-1-ylbenzonitrile?
The canonical SMILES for 5-[2-[(2-oxo-1,3-dihydroindol-5-yl)amino]pyrimidin-4-yl]-2-pyrrolidin-1-ylbenzonitrile is N#Cc1cc(-c2ccnc(Nc3ccc4c(c3)CC(=O)N4)n2)ccc1N1CCCC1.
What is the InChIKey of 5-[2-[(2-oxo-1,3-dihydroindol-5-yl)amino]pyrimidin-4-yl]-2-pyrrolidin-1-ylbenzonitrile?
The InChIKey is DHPSFJYFPJRCTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20N6O/c24-14-17-11-15(3-6-21(17)29-9-1-2-10-29)20-7-8-25-23(28-20)26-18-4-5-19-16(12-18)13-22(30)27-19/h3-8,11-12H,1-2,9-10,13H2,(H,27,30)(H,25,26,28).
What are the key properties of 5-[2-[(2-oxo-1,3-dihydroindol-5-yl)amino]pyrimidin-4-yl]-2-pyrrolidin-1-ylbenzonitrile?
5-[2-[(2-oxo-1,3-dihydroindol-5-yl)amino]pyrimidin-4-yl]-2-pyrrolidin-1-ylbenzonitrile has a molecular weight of 396.45 g/mol, XLogP of 3.85, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-[(2-oxo-1,3-dihydroindol-5-yl)amino]pyrimidin-4-yl]-2-pyrrolidin-1-ylbenzonitrile is sourced from PubChem (CID 56646218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).