7-[(5-piperazin-1-yl-2-pyridinyl)amino]-4-pyridin-4-yl-2,3-dihydroisoindol-1-one

C22H22N6O — CID 164926820

IUPAC7-[(5-piperazin-1-yl-2-pyridinyl)amino]-4-pyridin-4-yl-2,3-dihydroisoindol-1-one
SMILESO=C1NCc2c(-c3ccncc3)ccc(Nc3ccc(N4CCNCC4)cn3)c21
InChIInChI=1S/C22H22N6O/c29-22-21-18(14-26-22)17(15-5-7-23-8-6-15)2-3-19(21)27-20-4-1-16(13-25-20)28-11-9-24-10-12-28/h1-8,13,24H,9-12,14H2,(H,25,27)(H,26,29)
InChIKeyMCTUHVPXYLLXRQ-UHFFFAOYSA-N
MW386.46 g/mol
LogP2.54
Rot. Bonds4

About 7-[(5-piperazin-1-yl-2-pyridinyl)amino]-4-pyridin-4-yl-2,3-dihydroisoindol-1-one

7-[(5-piperazin-1-yl-2-pyridinyl)amino]-4-pyridin-4-yl-2,3-dihydroisoindol-1-one (PubChem CID 164926820) has the molecular formula C22H22N6O and a molecular weight of 386.46 g/mol. Its IUPAC name is 7-[(5-piperazin-1-yl-2-pyridinyl)amino]-4-pyridin-4-yl-2,3-dihydroisoindol-1-one.

Molecular Properties

Compound Name7-[(5-piperazin-1-yl-2-pyridinyl)amino]-4-pyridin-4-yl-2,3-dihydroisoindol-1-one
PubChem CID164926820
Molecular FormulaC22H22N6O
Molecular Weight386.46 g/mol
Exact Mass386.19
IUPAC Name7-[(5-piperazin-1-yl-2-pyridinyl)amino]-4-pyridin-4-yl-2,3-dihydroisoindol-1-one
SMILESO=C1NCc2c(-c3ccncc3)ccc(Nc3ccc(N4CCNCC4)cn3)c21
InChIInChI=1S/C22H22N6O/c29-22-21-18(14-26-22)17(15-5-7-23-8-6-15)2-3-19(21)27-20-4-1-16(13-25-20)28-11-9-24-10-12-28/h1-8,13,24H,9-12,14H2,(H,25,27)(H,26,29)
InChIKeyMCTUHVPXYLLXRQ-UHFFFAOYSA-N
XLogP2.54
TPSA82.18 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.46
LogP ≤ 52.54
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 7-[(5-piperazin-1-yl-2-pyridinyl)amino]-4-pyridin-4-yl-2,3-dihydroisoindol-1-one?
The IUPAC name of 7-[(5-piperazin-1-yl-2-pyridinyl)amino]-4-pyridin-4-yl-2,3-dihydroisoindol-1-one (CID 164926820) is 7-[(5-piperazin-1-yl-2-pyridinyl)amino]-4-pyridin-4-yl-2,3-dihydroisoindol-1-one.
What is the SMILES notation for 7-[(5-piperazin-1-yl-2-pyridinyl)amino]-4-pyridin-4-yl-2,3-dihydroisoindol-1-one?
The canonical SMILES for 7-[(5-piperazin-1-yl-2-pyridinyl)amino]-4-pyridin-4-yl-2,3-dihydroisoindol-1-one is O=C1NCc2c(-c3ccncc3)ccc(Nc3ccc(N4CCNCC4)cn3)c21.
What is the InChIKey of 7-[(5-piperazin-1-yl-2-pyridinyl)amino]-4-pyridin-4-yl-2,3-dihydroisoindol-1-one?
The InChIKey is MCTUHVPXYLLXRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N6O/c29-22-21-18(14-26-22)17(15-5-7-23-8-6-15)2-3-19(21)27-20-4-1-16(13-25-20)28-11-9-24-10-12-28/h1-8,13,24H,9-12,14H2,(H,25,27)(H,26,29).
What are the key properties of 7-[(5-piperazin-1-yl-2-pyridinyl)amino]-4-pyridin-4-yl-2,3-dihydroisoindol-1-one?
7-[(5-piperazin-1-yl-2-pyridinyl)amino]-4-pyridin-4-yl-2,3-dihydroisoindol-1-one has a molecular weight of 386.46 g/mol, XLogP of 2.54, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(5-piperazin-1-yl-2-pyridinyl)amino]-4-pyridin-4-yl-2,3-dihydroisoindol-1-one is sourced from PubChem (CID 164926820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).