(9-chloro-5,6,7,8-tetrahydroacridin-3-yl)-(4-pyrimidin-2-ylpiperazin-1-yl)methanone

C22H22ClN5O — CID 126457296

IUPAC(9-chloro-5,6,7,8-tetrahydroacridin-3-yl)-(4-pyrimidin-2-ylpiperazin-1-yl)methanone
SMILESO=C(c1ccc2c(Cl)c3c(nc2c1)CCCC3)N1CCN(c2ncccn2)CC1
InChIInChI=1S/C22H22ClN5O/c23-20-16-4-1-2-5-18(16)26-19-14-15(6-7-17(19)20)21(29)27-10-12-28(13-11-27)22-24-8-3-9-25-22/h3,6-9,14H,1-2,4-5,10-13H2
InChIKeyOQJOWLLJBUUROV-UHFFFAOYSA-N
MW407.91 g/mol
LogP3.52
Rot. Bonds2

About (9-chloro-5,6,7,8-tetrahydroacridin-3-yl)-(4-pyrimidin-2-ylpiperazin-1-yl)methanone

(9-chloro-5,6,7,8-tetrahydroacridin-3-yl)-(4-pyrimidin-2-ylpiperazin-1-yl)methanone (PubChem CID 126457296) has the molecular formula C22H22ClN5O and a molecular weight of 407.91 g/mol. Its IUPAC name is (9-chloro-5,6,7,8-tetrahydroacridin-3-yl)-(4-pyrimidin-2-ylpiperazin-1-yl)methanone.

Molecular Properties

Compound Name(9-chloro-5,6,7,8-tetrahydroacridin-3-yl)-(4-pyrimidin-2-ylpiperazin-1-yl)methanone
PubChem CID126457296
Molecular FormulaC22H22ClN5O
Molecular Weight407.91 g/mol
Exact Mass407.15
IUPAC Name(9-chloro-5,6,7,8-tetrahydroacridin-3-yl)-(4-pyrimidin-2-ylpiperazin-1-yl)methanone
SMILESO=C(c1ccc2c(Cl)c3c(nc2c1)CCCC3)N1CCN(c2ncccn2)CC1
InChIInChI=1S/C22H22ClN5O/c23-20-16-4-1-2-5-18(16)26-19-14-15(6-7-17(19)20)21(29)27-10-12-28(13-11-27)22-24-8-3-9-25-22/h3,6-9,14H,1-2,4-5,10-13H2
InChIKeyOQJOWLLJBUUROV-UHFFFAOYSA-N
XLogP3.52
TPSA62.22 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.91
LogP ≤ 53.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (9-chloro-5,6,7,8-tetrahydroacridin-3-yl)-(4-pyrimidin-2-ylpiperazin-1-yl)methanone?
The IUPAC name of (9-chloro-5,6,7,8-tetrahydroacridin-3-yl)-(4-pyrimidin-2-ylpiperazin-1-yl)methanone (CID 126457296) is (9-chloro-5,6,7,8-tetrahydroacridin-3-yl)-(4-pyrimidin-2-ylpiperazin-1-yl)methanone.
What is the SMILES notation for (9-chloro-5,6,7,8-tetrahydroacridin-3-yl)-(4-pyrimidin-2-ylpiperazin-1-yl)methanone?
The canonical SMILES for (9-chloro-5,6,7,8-tetrahydroacridin-3-yl)-(4-pyrimidin-2-ylpiperazin-1-yl)methanone is O=C(c1ccc2c(Cl)c3c(nc2c1)CCCC3)N1CCN(c2ncccn2)CC1.
What is the InChIKey of (9-chloro-5,6,7,8-tetrahydroacridin-3-yl)-(4-pyrimidin-2-ylpiperazin-1-yl)methanone?
The InChIKey is OQJOWLLJBUUROV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22ClN5O/c23-20-16-4-1-2-5-18(16)26-19-14-15(6-7-17(19)20)21(29)27-10-12-28(13-11-27)22-24-8-3-9-25-22/h3,6-9,14H,1-2,4-5,10-13H2.
What are the key properties of (9-chloro-5,6,7,8-tetrahydroacridin-3-yl)-(4-pyrimidin-2-ylpiperazin-1-yl)methanone?
(9-chloro-5,6,7,8-tetrahydroacridin-3-yl)-(4-pyrimidin-2-ylpiperazin-1-yl)methanone has a molecular weight of 407.91 g/mol, XLogP of 3.52, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (9-chloro-5,6,7,8-tetrahydroacridin-3-yl)-(4-pyrimidin-2-ylpiperazin-1-yl)methanone is sourced from PubChem (CID 126457296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).