2-[4-[3-(2-methylpropyl)-5-[naphthalen-1-yl(pyridin-2-yl)amino]phenyl]-[1]benzofuro[3,2-d]pyrimidin-2-yl]phenol

C41H32N4O2 — CID 140873898

IUPAC2-[4-[3-(2-methylpropyl)-5-[naphthalen-1-yl(pyridin-2-yl)amino]phenyl]-[1]benzofuro[3,2-d]pyrimidin-2-yl]phenol
SMILESCC(C)Cc1cc(-c2nc(-c3ccccc3O)nc3c2oc2ccccc23)cc(N(c2ccccn2)c2cccc3ccccc23)c1
InChIInChI=1S/C41H32N4O2/c1-26(2)22-27-23-29(25-30(24-27)45(37-20-9-10-21-42-37)34-17-11-13-28-12-3-4-14-31(28)34)38-40-39(33-16-6-8-19-36(33)47-40)44-41(43-38)32-15-5-7-18-35(32)46/h3-21,23-26,46H,22H2,1-2H3
InChIKeyWRXXQDWOUBVFOX-UHFFFAOYSA-N
MW612.73 g/mol
LogP10.63
Rot. Bonds7

About 2-[4-[3-(2-methylpropyl)-5-[naphthalen-1-yl(pyridin-2-yl)amino]phenyl]-[1]benzofuro[3,2-d]pyrimidin-2-yl]phenol

2-[4-[3-(2-methylpropyl)-5-[naphthalen-1-yl(pyridin-2-yl)amino]phenyl]-[1]benzofuro[3,2-d]pyrimidin-2-yl]phenol (PubChem CID 140873898) has the molecular formula C41H32N4O2 and a molecular weight of 612.73 g/mol. Its IUPAC name is 2-[4-[3-(2-methylpropyl)-5-[naphthalen-1-yl(pyridin-2-yl)amino]phenyl]-[1]benzofuro[3,2-d]pyrimidin-2-yl]phenol.

Molecular Properties

Compound Name2-[4-[3-(2-methylpropyl)-5-[naphthalen-1-yl(pyridin-2-yl)amino]phenyl]-[1]benzofuro[3,2-d]pyrimidin-2-yl]phenol
PubChem CID140873898
Molecular FormulaC41H32N4O2
Molecular Weight612.73 g/mol
Exact Mass612.25
IUPAC Name2-[4-[3-(2-methylpropyl)-5-[naphthalen-1-yl(pyridin-2-yl)amino]phenyl]-[1]benzofuro[3,2-d]pyrimidin-2-yl]phenol
SMILESCC(C)Cc1cc(-c2nc(-c3ccccc3O)nc3c2oc2ccccc23)cc(N(c2ccccn2)c2cccc3ccccc23)c1
InChIInChI=1S/C41H32N4O2/c1-26(2)22-27-23-29(25-30(24-27)45(37-20-9-10-21-42-37)34-17-11-13-28-12-3-4-14-31(28)34)38-40-39(33-16-6-8-19-36(33)47-40)44-41(43-38)32-15-5-7-18-35(32)46/h3-21,23-26,46H,22H2,1-2H3
InChIKeyWRXXQDWOUBVFOX-UHFFFAOYSA-N
XLogP10.63
TPSA75.28 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500612.73
LogP ≤ 510.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-[4-[3-[naphthalen-1-yl(pyridin-2-yl)amino]phenyl]-[1]benzofuro[3,2-d]pyrimidin-2-yl]phenol
CID 140873721
2-[4-[3-[naphthalen-1-yl(pyridin-2-yl)amino]phenyl]-6-phenyl-1,3,5-triazin-2-yl]phenol
CID 153280278
2-[4-[3-(1-phenyl-1-pyridin-2-ylethyl)phenyl]-[1]benzofuro[3,2-d]pyrimidin-2-yl]phenol
CID 140874084
2,4-ditert-butyl-6-[4-[3-(2,4,6-trimethyl-N-pyridin-2-ylanilino)phenyl]-[1]benzofuro[3,2-d]pyrimidin-2-yl]phenol
CID 140874072
2-[6-(2,6-dimethylphenyl)-2-[3-[naphthalen-1-yl(pyridin-2-yl)amino]-5-(4-phenylphenyl)phenyl]pyrimidin-4-yl]phenol
CID 153280522
4-phenyl-2-(5-phenylnaphtho[1,2-b][1]benzofuran-7-yl)-[1]benzofuro[3,2-d]pyrimidine
CID 176818388
N-[4-[6-(9H-carbazol-1-yl)-4-(3,5-ditert-butylphenyl)-2-pyridinyl]dibenzofuran-2-yl]-N-naphthalen-1-ylpyridin-2-amine
CID 140854006
2-[3-[3-[(2,4-dimethyl-3-pyridinyl)-pyridin-2-ylamino]phenyl]-[1]benzofuro[2,3-c]pyridin-1-yl]phenol
CID 140874002
N-dibenzofuran-4-yl-N-[3-(7,12-diphenylbenzo[k]fluoranthen-3-yl)phenyl]pyridin-2-amine
CID 118312450
2-[3-(2-methylpropyl)-5-[1-(N-pyridin-2-ylanilino)-5,6,7,8-tetrahydroisoquinolin-3-yl]phenyl]phenol
CID 130320638
2,4-ditert-butyl-6-[2-[2-[naphthalen-1-yl(pyridin-2-yl)amino]-3H-dibenzofuran-3-id-4-yl]-[1]benzofuro[3,2-d]pyrimidin-4-yl]phenol;2,4-ditert-butyl-6-[2-[2-(2-phenyl-N-pyridin-2-ylanilino)-3H-dibenzofuran-3-id-4-yl]-[1]benzofuro[3,2-d]pyrimidin-4-yl]phenol;2-[5,5-dimethyl-4-[3-(N-pyridin-2-ylanilino)benzene-2-id-1-yl]indeno[1,2-d]pyrimidin-2-yl]phenol;2-[5,5-dimethyl-4-[3-(2,4,6-trimethyl-N-pyridin-2-ylanilino)benzene-2-id-1-yl]indeno[1,2-d]pyrimidin-2-yl]phenol;platinum
CID 159004996
N-[3-[2-[dibenzofuran-4-yl(naphthalen-1-yl)amino]phenyl]phenyl]-N-naphthalen-1-yldibenzofuran-4-amine
CID 167086574

Frequently Asked Questions

What is the IUPAC name of 2-[4-[3-(2-methylpropyl)-5-[naphthalen-1-yl(pyridin-2-yl)amino]phenyl]-[1]benzofuro[3,2-d]pyrimidin-2-yl]phenol?
The IUPAC name of 2-[4-[3-(2-methylpropyl)-5-[naphthalen-1-yl(pyridin-2-yl)amino]phenyl]-[1]benzofuro[3,2-d]pyrimidin-2-yl]phenol (CID 140873898) is 2-[4-[3-(2-methylpropyl)-5-[naphthalen-1-yl(pyridin-2-yl)amino]phenyl]-[1]benzofuro[3,2-d]pyrimidin-2-yl]phenol.
What is the SMILES notation for 2-[4-[3-(2-methylpropyl)-5-[naphthalen-1-yl(pyridin-2-yl)amino]phenyl]-[1]benzofuro[3,2-d]pyrimidin-2-yl]phenol?
The canonical SMILES for 2-[4-[3-(2-methylpropyl)-5-[naphthalen-1-yl(pyridin-2-yl)amino]phenyl]-[1]benzofuro[3,2-d]pyrimidin-2-yl]phenol is CC(C)Cc1cc(-c2nc(-c3ccccc3O)nc3c2oc2ccccc23)cc(N(c2ccccn2)c2cccc3ccccc23)c1.
What is the InChIKey of 2-[4-[3-(2-methylpropyl)-5-[naphthalen-1-yl(pyridin-2-yl)amino]phenyl]-[1]benzofuro[3,2-d]pyrimidin-2-yl]phenol?
The InChIKey is WRXXQDWOUBVFOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H32N4O2/c1-26(2)22-27-23-29(25-30(24-27)45(37-20-9-10-21-42-37)34-17-11-13-28-12-3-4-14-31(28)34)38-40-39(33-16-6-8-19-36(33)47-40)44-41(43-38)32-15-5-7-18-35(32)46/h3-21,23-26,46H,22H2,1-2H3.
What are the key properties of 2-[4-[3-(2-methylpropyl)-5-[naphthalen-1-yl(pyridin-2-yl)amino]phenyl]-[1]benzofuro[3,2-d]pyrimidin-2-yl]phenol?
2-[4-[3-(2-methylpropyl)-5-[naphthalen-1-yl(pyridin-2-yl)amino]phenyl]-[1]benzofuro[3,2-d]pyrimidin-2-yl]phenol has a molecular weight of 612.73 g/mol, XLogP of 10.63, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[3-(2-methylpropyl)-5-[naphthalen-1-yl(pyridin-2-yl)amino]phenyl]-[1]benzofuro[3,2-d]pyrimidin-2-yl]phenol is sourced from PubChem (CID 140873898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).