2-phenyl-4-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]-[1]benzofuro[3,2-d]pyrimidine;hydrochloride

C29H27ClN4O — CID 52994809

IUPAC2-phenyl-4-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]-[1]benzofuro[3,2-d]pyrimidine;hydrochloride
SMILESC(=C/c1ccccc1)\CN1CCN(c2nc(-c3ccccc3)nc3c2oc2ccccc23)CC1.Cl
InChIInChI=1S/C29H26N4O.ClH/c1-3-10-22(11-4-1)12-9-17-32-18-20-33(21-19-32)29-27-26(24-15-7-8-16-25(24)34-27)30-28(31-29)23-13-5-2-6-14-23;/h1-16H,17-21H2;1H/b12-9+;
InChIKeyISSYJCVKHVYXFM-NBYYMMLRSA-N
MW483.02 g/mol
LogP6.30
Rot. Bonds5

About 2-phenyl-4-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]-[1]benzofuro[3,2-d]pyrimidine;hydrochloride

2-phenyl-4-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]-[1]benzofuro[3,2-d]pyrimidine;hydrochloride (PubChem CID 52994809) has the molecular formula C29H27ClN4O and a molecular weight of 483.02 g/mol. Its IUPAC name is 2-phenyl-4-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]-[1]benzofuro[3,2-d]pyrimidine;hydrochloride.

Molecular Properties

Compound Name2-phenyl-4-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]-[1]benzofuro[3,2-d]pyrimidine;hydrochloride
PubChem CID52994809
Molecular FormulaC29H27ClN4O
Molecular Weight483.02 g/mol
Exact Mass482.19
IUPAC Name2-phenyl-4-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]-[1]benzofuro[3,2-d]pyrimidine;hydrochloride
SMILESC(=C/c1ccccc1)\CN1CCN(c2nc(-c3ccccc3)nc3c2oc2ccccc23)CC1.Cl
InChIInChI=1S/C29H26N4O.ClH/c1-3-10-22(11-4-1)12-9-17-32-18-20-33(21-19-32)29-27-26(24-15-7-8-16-25(24)34-27)30-28(31-29)23-13-5-2-6-14-23;/h1-16H,17-21H2;1H/b12-9+;
InChIKeyISSYJCVKHVYXFM-NBYYMMLRSA-N
XLogP6.30
TPSA45.40 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500483.02
LogP ≤ 56.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

2-ethyl-4-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]-[1]benzofuro[3,2-d]pyrimidine;hydrochloride
CID 52994802
2-phenyl-4-[4-[(E)-3-phenylprop-2-enyl]piperazin-4-ium-1-yl]-[1]benzofuro[3,2-d]pyrimidine
CID 6238087
4-[4-(4-chlorophenyl)piperazin-1-yl]-2-phenyl-[1]benzofuro[3,2-d]pyrimidine;hydrochloride
CID 52994815
4-[4-(2-chlorophenyl)piperazin-1-yl]-2-phenyl-[1]benzofuro[3,2-d]pyrimidine
CID 3317067
4-(4-methylpiperidin-1-yl)-2-phenyl-[1]benzofuro[3,2-d]pyrimidine;hydrochloride
CID 52994852
4-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-2-phenyl-[1]benzofuro[3,2-d]pyrimidine
CID 2005114
4-[4-(2-chlorophenyl)piperazin-4-ium-1-yl]-2-phenyl-[1]benzofuro[3,2-d]pyrimidine chloride
CID 44662543
4-phenyl-2-[4-[4-[4-(4-phenyl-[1]benzofuro[3,2-d]pyrimidin-2-yl)phenyl]phenyl]phenyl]-[1]benzofuro[3,2-d]pyrimidine
CID 122489670
2-phenyl-4-[4-[4-[4-(2-phenyl-[1]benzofuro[3,2-d]pyrimidin-4-yl)phenyl]phenyl]phenyl]-[1]benzofuro[3,2-d]pyrimidine
CID 122489508
2-phenyl-4-[4-[4-(4-phenyl-[1]benzofuro[3,2-d]pyrimidin-2-yl)phenyl]phenyl]-[1]benzofuro[3,2-d]pyrimidine
CID 122489550
2-[4-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]phenyl]-4-phenyl-[1]benzofuro[3,2-d]pyrimidine
CID 122628602
2-chloro-4-pyrrolidin-1-yl-[1]benzofuro[3,2-d]pyrimidine
CID 166124766

Frequently Asked Questions

What is the IUPAC name of 2-phenyl-4-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]-[1]benzofuro[3,2-d]pyrimidine;hydrochloride?
The IUPAC name of 2-phenyl-4-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]-[1]benzofuro[3,2-d]pyrimidine;hydrochloride (CID 52994809) is 2-phenyl-4-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]-[1]benzofuro[3,2-d]pyrimidine;hydrochloride.
What is the SMILES notation for 2-phenyl-4-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]-[1]benzofuro[3,2-d]pyrimidine;hydrochloride?
The canonical SMILES for 2-phenyl-4-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]-[1]benzofuro[3,2-d]pyrimidine;hydrochloride is C(=C/c1ccccc1)\CN1CCN(c2nc(-c3ccccc3)nc3c2oc2ccccc23)CC1.Cl.
What is the InChIKey of 2-phenyl-4-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]-[1]benzofuro[3,2-d]pyrimidine;hydrochloride?
The InChIKey is ISSYJCVKHVYXFM-NBYYMMLRSA-N. The full InChI is InChI=1S/C29H26N4O.ClH/c1-3-10-22(11-4-1)12-9-17-32-18-20-33(21-19-32)29-27-26(24-15-7-8-16-25(24)34-27)30-28(31-29)23-13-5-2-6-14-23;/h1-16H,17-21H2;1H/b12-9+;.
What are the key properties of 2-phenyl-4-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]-[1]benzofuro[3,2-d]pyrimidine;hydrochloride?
2-phenyl-4-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]-[1]benzofuro[3,2-d]pyrimidine;hydrochloride has a molecular weight of 483.02 g/mol, XLogP of 6.30, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-phenyl-4-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]-[1]benzofuro[3,2-d]pyrimidine;hydrochloride is sourced from PubChem (CID 52994809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).