2-(1-benzofuran-2-yl)-6-(1H-imidazol-2-yl)-4-piperazin-1-yl-3-piperidin-1-yl-2-pyridin-2-yl-3-pyrimidin-2-ylmorpholine

C33H37N9O2 — CID 140985812

IUPAC2-(1-benzofuran-2-yl)-6-(1H-imidazol-2-yl)-4-piperazin-1-yl-3-piperidin-1-yl-2-pyridin-2-yl-3-pyrimidin-2-ylmorpholine
SMILESc1ccc(C2(c3cc4ccccc4o3)OC(c3ncc[nH]3)CN(N3CCNCC3)C2(c2ncccn2)N2CCCCC2)nc1
InChIInChI=1S/C33H37N9O2/c1-6-19-40(20-7-1)33(31-38-13-8-14-39-31)32(28-11-4-5-12-35-28,29-23-25-9-2-3-10-26(25)43-29)44-27(30-36-15-16-37-30)24-42(33)41-21-17-34-18-22-41/h2-5,8-16,23,27,34H,1,6-7,17-22,24H2,(H,36,37)
InChIKeyFBKHFSLDHMMYIY-UHFFFAOYSA-N
MW591.72 g/mol
LogP3.82
Rot. Bonds6

About 2-(1-benzofuran-2-yl)-6-(1H-imidazol-2-yl)-4-piperazin-1-yl-3-piperidin-1-yl-2-pyridin-2-yl-3-pyrimidin-2-ylmorpholine

2-(1-benzofuran-2-yl)-6-(1H-imidazol-2-yl)-4-piperazin-1-yl-3-piperidin-1-yl-2-pyridin-2-yl-3-pyrimidin-2-ylmorpholine (PubChem CID 140985812) has the molecular formula C33H37N9O2 and a molecular weight of 591.72 g/mol. Its IUPAC name is 2-(1-benzofuran-2-yl)-6-(1H-imidazol-2-yl)-4-piperazin-1-yl-3-piperidin-1-yl-2-pyridin-2-yl-3-pyrimidin-2-ylmorpholine.

Molecular Properties

Compound Name2-(1-benzofuran-2-yl)-6-(1H-imidazol-2-yl)-4-piperazin-1-yl-3-piperidin-1-yl-2-pyridin-2-yl-3-pyrimidin-2-ylmorpholine
PubChem CID140985812
Molecular FormulaC33H37N9O2
Molecular Weight591.72 g/mol
Exact Mass591.31
IUPAC Name2-(1-benzofuran-2-yl)-6-(1H-imidazol-2-yl)-4-piperazin-1-yl-3-piperidin-1-yl-2-pyridin-2-yl-3-pyrimidin-2-ylmorpholine
SMILESc1ccc(C2(c3cc4ccccc4o3)OC(c3ncc[nH]3)CN(N3CCNCC3)C2(c2ncccn2)N2CCCCC2)nc1
InChIInChI=1S/C33H37N9O2/c1-6-19-40(20-7-1)33(31-38-13-8-14-39-31)32(28-11-4-5-12-35-28,29-23-25-9-2-3-10-26(25)43-29)44-27(30-36-15-16-37-30)24-42(33)41-21-17-34-18-22-41/h2-5,8-16,23,27,34H,1,6-7,17-22,24H2,(H,36,37)
InChIKeyFBKHFSLDHMMYIY-UHFFFAOYSA-N
XLogP3.82
TPSA111.47 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500591.72
LogP ≤ 53.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Analyze 2-(1-benzofuran-2-yl)-6-(1H-imidazol-2-yl)-4-piperazin-1-yl-3-piperidin-1-yl-2-pyridin-2-yl-3-pyrimidin-2-ylmorpholine with MolForge

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Launch Full Analysis

Related Compounds

6-(7-methoxy-1-benzofuran-2-yl)-2-(1-methylpiperidin-4-yl)-5H-pyrrolo[3,2-d]pyrimidine
CID 18511072
7-Methoxy-2-[2-methyl-4-piperidylpyrrolo[4,5-d]pyrimidin-6-yl]benzo[b]furan
CID 53718045
6-(7-methoxy-1-benzofuran-2-yl)-2-(2-methylpiperidin-4-yl)-5H-pyrrolo[3,2-d]pyrimidin-3-ium
CID 123997818
2-[(2R)-2-(1-benzofuran-2-yl)morpholin-4-yl]-4-pyrimidin-4-yl-1H-pyrimidin-6-one
CID 136123396
2-[2-(furan-2-yl)-3-(1H-imidazol-2-yl)-2-pyrazin-2-yl-6-pyridazin-3-yl-7-pyrimidin-2-yl-5-quinolin-2-yl-3H-1-benzofuran-4-yl]quinoxaline
CID 141121705
2-[2-(1-benzofuran-2-yl)-3-pyrazin-2-yl-3-(1H-pyrazol-5-yl)-3a-pyrimidin-2-yl-4-(1H-pyrrol-2-yl)-4H-1-benzofuran-2-yl]pyrimidine
CID 141291221
3-(3-methoxypropyl)-2-methyl-1-benzofuran;3-(3-methoxypropyl)-1-methylpyrrolo[2,3-b]pyridine;1-(3-methoxypropyl)pyrrolo[2,3-b]pyridine;3-(3-methoxypropyl)-1H-pyrrolo[2,3-b]pyridine;1-(3-methoxypropyl)pyrrolo[3,2-c]pyridine;3-(3-methoxypropyl)-1H-pyrrolo[2,3-c]pyridine
CID 160836403

Frequently Asked Questions

What is the IUPAC name of 2-(1-benzofuran-2-yl)-6-(1H-imidazol-2-yl)-4-piperazin-1-yl-3-piperidin-1-yl-2-pyridin-2-yl-3-pyrimidin-2-ylmorpholine?
The IUPAC name of 2-(1-benzofuran-2-yl)-6-(1H-imidazol-2-yl)-4-piperazin-1-yl-3-piperidin-1-yl-2-pyridin-2-yl-3-pyrimidin-2-ylmorpholine (CID 140985812) is 2-(1-benzofuran-2-yl)-6-(1H-imidazol-2-yl)-4-piperazin-1-yl-3-piperidin-1-yl-2-pyridin-2-yl-3-pyrimidin-2-ylmorpholine.
What is the SMILES notation for 2-(1-benzofuran-2-yl)-6-(1H-imidazol-2-yl)-4-piperazin-1-yl-3-piperidin-1-yl-2-pyridin-2-yl-3-pyrimidin-2-ylmorpholine?
The canonical SMILES for 2-(1-benzofuran-2-yl)-6-(1H-imidazol-2-yl)-4-piperazin-1-yl-3-piperidin-1-yl-2-pyridin-2-yl-3-pyrimidin-2-ylmorpholine is c1ccc(C2(c3cc4ccccc4o3)OC(c3ncc[nH]3)CN(N3CCNCC3)C2(c2ncccn2)N2CCCCC2)nc1.
What is the InChIKey of 2-(1-benzofuran-2-yl)-6-(1H-imidazol-2-yl)-4-piperazin-1-yl-3-piperidin-1-yl-2-pyridin-2-yl-3-pyrimidin-2-ylmorpholine?
The InChIKey is FBKHFSLDHMMYIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H37N9O2/c1-6-19-40(20-7-1)33(31-38-13-8-14-39-31)32(28-11-4-5-12-35-28,29-23-25-9-2-3-10-26(25)43-29)44-27(30-36-15-16-37-30)24-42(33)41-21-17-34-18-22-41/h2-5,8-16,23,27,34H,1,6-7,17-22,24H2,(H,36,37).
What are the key properties of 2-(1-benzofuran-2-yl)-6-(1H-imidazol-2-yl)-4-piperazin-1-yl-3-piperidin-1-yl-2-pyridin-2-yl-3-pyrimidin-2-ylmorpholine?
2-(1-benzofuran-2-yl)-6-(1H-imidazol-2-yl)-4-piperazin-1-yl-3-piperidin-1-yl-2-pyridin-2-yl-3-pyrimidin-2-ylmorpholine has a molecular weight of 591.72 g/mol, XLogP of 3.82, 6 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-benzofuran-2-yl)-6-(1H-imidazol-2-yl)-4-piperazin-1-yl-3-piperidin-1-yl-2-pyridin-2-yl-3-pyrimidin-2-ylmorpholine is sourced from PubChem (CID 140985812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).