4-(4-fluorophenyl)-7-methyl-2-(3-phenanthren-9-yl-5-pyridin-3-ylphenyl)-[1]benzothiolo[3,2-d]pyrimidine

C42H26FN3S — CID 144806152

IUPAC4-(4-fluorophenyl)-7-methyl-2-(3-phenanthren-9-yl-5-pyridin-3-ylphenyl)-[1]benzothiolo[3,2-d]pyrimidine
SMILESCc1ccc2c(c1)sc1c(-c3ccc(F)cc3)nc(-c3cc(-c4cccnc4)cc(-c4cc5ccccc5c5ccccc45)c3)nc12
InChIInChI=1S/C42H26FN3S/c1-25-12-17-36-38(19-25)47-41-39(26-13-15-32(43)16-14-26)45-42(46-40(36)41)31-21-29(28-8-6-18-44-24-28)20-30(22-31)37-23-27-7-2-3-9-33(27)34-10-4-5-11-35(34)37/h2-24H,1H3
InChIKeyFRDQQEQRHYGZKZ-UHFFFAOYSA-N
MW623.76 g/mol
LogP11.66
Rot. Bonds4

About 4-(4-fluorophenyl)-7-methyl-2-(3-phenanthren-9-yl-5-pyridin-3-ylphenyl)-[1]benzothiolo[3,2-d]pyrimidine

4-(4-fluorophenyl)-7-methyl-2-(3-phenanthren-9-yl-5-pyridin-3-ylphenyl)-[1]benzothiolo[3,2-d]pyrimidine (PubChem CID 144806152) has the molecular formula C42H26FN3S and a molecular weight of 623.76 g/mol. Its IUPAC name is 4-(4-fluorophenyl)-7-methyl-2-(3-phenanthren-9-yl-5-pyridin-3-ylphenyl)-[1]benzothiolo[3,2-d]pyrimidine.

Molecular Properties

Compound Name4-(4-fluorophenyl)-7-methyl-2-(3-phenanthren-9-yl-5-pyridin-3-ylphenyl)-[1]benzothiolo[3,2-d]pyrimidine
PubChem CID144806152
Molecular FormulaC42H26FN3S
Molecular Weight623.76 g/mol
Exact Mass623.18
IUPAC Name4-(4-fluorophenyl)-7-methyl-2-(3-phenanthren-9-yl-5-pyridin-3-ylphenyl)-[1]benzothiolo[3,2-d]pyrimidine
SMILESCc1ccc2c(c1)sc1c(-c3ccc(F)cc3)nc(-c3cc(-c4cccnc4)cc(-c4cc5ccccc5c5ccccc45)c3)nc12
InChIInChI=1S/C42H26FN3S/c1-25-12-17-36-38(19-25)47-41-39(26-13-15-32(43)16-14-26)45-42(46-40(36)41)31-21-29(28-8-6-18-44-24-28)20-30(22-31)37-23-27-7-2-3-9-33(27)34-10-4-5-11-35(34)37/h2-24H,1H3
InChIKeyFRDQQEQRHYGZKZ-UHFFFAOYSA-N
XLogP11.66
TPSA38.67 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500623.76
LogP ≤ 511.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Related Compounds

2-(2-propan-2-ylphenyl)-N-[(4-pyridin-3-ylphenyl)methyl]thieno[3,2-d]pyrimidin-4-amine
CID 60167814
N4-[3-(dimethylamino)propyl]-6-(5-isoquinolyl)-N2-methyl-thieno[3,2-d]pyrimidine-2,4-diamine
CID 76321648
N-[4-(4-ethylpiperazin-1-yl)phenyl]-7-naphthalen-2-ylthieno[3,2-d]pyrimidin-2-amine
CID 164629226
7-Pyridin-3-yl-[1]benzothiolo[3,2-d]pyrimidin-4-amine
CID 66550966
7-Pyridin-4-yl-[1]benzothiolo[3,2-d]pyrimidin-4-amine
CID 66551165
3-(4-Fluorophenyl)-7-(4-methylpyrimidin-5-yl)thieno[3,2-b]pyridine
CID 71544374
(2S)-1-N-[2-(3-fluoro-4-pyridinyl)-7-(2-methylphenyl)thieno[3,2-d]pyrimidin-4-yl]-3-phenylpropane-1,2-diamine
CID 89596663
2-[2-(trifluoromethyl)phenyl]-N-[[4-[2-(trifluoromethyl)-4-pyridinyl]phenyl]methyl]thieno[3,2-d]pyrimidin-4-amine
CID 60167913
N-[[4-(6-methyl-3-pyridinyl)phenyl]methyl]-2-(2-propan-2-ylphenyl)thieno[3,2-d]pyrimidin-4-amine
CID 60167810
N-[(4-pyridin-3-ylphenyl)methyl]-2-[2-(trifluoromethyl)phenyl]thieno[3,2-d]pyrimidin-4-amine
CID 60167831
3-Fluoro-21-thia-9,11-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,5,8,10,12,15,17,19-decaene
CID 154717442
5-Fluoro-21-thia-9,11-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,5,8,10,12,15,17,19-decaene
CID 154717443

Frequently Asked Questions

What is the IUPAC name of 4-(4-fluorophenyl)-7-methyl-2-(3-phenanthren-9-yl-5-pyridin-3-ylphenyl)-[1]benzothiolo[3,2-d]pyrimidine?
The IUPAC name of 4-(4-fluorophenyl)-7-methyl-2-(3-phenanthren-9-yl-5-pyridin-3-ylphenyl)-[1]benzothiolo[3,2-d]pyrimidine (CID 144806152) is 4-(4-fluorophenyl)-7-methyl-2-(3-phenanthren-9-yl-5-pyridin-3-ylphenyl)-[1]benzothiolo[3,2-d]pyrimidine.
What is the SMILES notation for 4-(4-fluorophenyl)-7-methyl-2-(3-phenanthren-9-yl-5-pyridin-3-ylphenyl)-[1]benzothiolo[3,2-d]pyrimidine?
The canonical SMILES for 4-(4-fluorophenyl)-7-methyl-2-(3-phenanthren-9-yl-5-pyridin-3-ylphenyl)-[1]benzothiolo[3,2-d]pyrimidine is Cc1ccc2c(c1)sc1c(-c3ccc(F)cc3)nc(-c3cc(-c4cccnc4)cc(-c4cc5ccccc5c5ccccc45)c3)nc12.
What is the InChIKey of 4-(4-fluorophenyl)-7-methyl-2-(3-phenanthren-9-yl-5-pyridin-3-ylphenyl)-[1]benzothiolo[3,2-d]pyrimidine?
The InChIKey is FRDQQEQRHYGZKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H26FN3S/c1-25-12-17-36-38(19-25)47-41-39(26-13-15-32(43)16-14-26)45-42(46-40(36)41)31-21-29(28-8-6-18-44-24-28)20-30(22-31)37-23-27-7-2-3-9-33(27)34-10-4-5-11-35(34)37/h2-24H,1H3.
What are the key properties of 4-(4-fluorophenyl)-7-methyl-2-(3-phenanthren-9-yl-5-pyridin-3-ylphenyl)-[1]benzothiolo[3,2-d]pyrimidine?
4-(4-fluorophenyl)-7-methyl-2-(3-phenanthren-9-yl-5-pyridin-3-ylphenyl)-[1]benzothiolo[3,2-d]pyrimidine has a molecular weight of 623.76 g/mol, XLogP of 11.66, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-fluorophenyl)-7-methyl-2-(3-phenanthren-9-yl-5-pyridin-3-ylphenyl)-[1]benzothiolo[3,2-d]pyrimidine is sourced from PubChem (CID 144806152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).