2-[1,4-dimethyl-2-(4-methylphenyl)-5-methylsulfanyl-8-(pyrazin-2-ylamino)-6H-phenanthridin-3-yl]acetic acid

C29H28N4O2S — CID 144931460

IUPAC2-[1,4-dimethyl-2-(4-methylphenyl)-5-methylsulfanyl-8-(pyrazin-2-ylamino)-6H-phenanthridin-3-yl]acetic acid
SMILESCSN1Cc2cc(Nc3cnccn3)ccc2-c2c(C)c(-c3ccc(C)cc3)c(CC(=O)O)c(C)c21
InChIInChI=1S/C29H28N4O2S/c1-17-5-7-20(8-6-17)27-19(3)28-23-10-9-22(32-25-15-30-11-12-31-25)13-21(23)16-33(36-4)29(28)18(2)24(27)14-26(34)35/h5-13,15H,14,16H2,1-4H3,(H,31,32)(H,34,35)
InChIKeyYNBOJSLPOASWCU-UHFFFAOYSA-N
MW496.64 g/mol
LogP6.70
Rot. Bonds6

About 2-[1,4-dimethyl-2-(4-methylphenyl)-5-methylsulfanyl-8-(pyrazin-2-ylamino)-6H-phenanthridin-3-yl]acetic acid

2-[1,4-dimethyl-2-(4-methylphenyl)-5-methylsulfanyl-8-(pyrazin-2-ylamino)-6H-phenanthridin-3-yl]acetic acid (PubChem CID 144931460) has the molecular formula C29H28N4O2S and a molecular weight of 496.64 g/mol. Its IUPAC name is 2-[1,4-dimethyl-2-(4-methylphenyl)-5-methylsulfanyl-8-(pyrazin-2-ylamino)-6H-phenanthridin-3-yl]acetic acid.

Molecular Properties

Compound Name2-[1,4-dimethyl-2-(4-methylphenyl)-5-methylsulfanyl-8-(pyrazin-2-ylamino)-6H-phenanthridin-3-yl]acetic acid
PubChem CID144931460
Molecular FormulaC29H28N4O2S
Molecular Weight496.64 g/mol
Exact Mass496.19
IUPAC Name2-[1,4-dimethyl-2-(4-methylphenyl)-5-methylsulfanyl-8-(pyrazin-2-ylamino)-6H-phenanthridin-3-yl]acetic acid
SMILESCSN1Cc2cc(Nc3cnccn3)ccc2-c2c(C)c(-c3ccc(C)cc3)c(CC(=O)O)c(C)c21
InChIInChI=1S/C29H28N4O2S/c1-17-5-7-20(8-6-17)27-19(3)28-23-10-9-22(32-25-15-30-11-12-31-25)13-21(23)16-33(36-4)29(28)18(2)24(27)14-26(34)35/h5-13,15H,14,16H2,1-4H3,(H,31,32)(H,34,35)
InChIKeyYNBOJSLPOASWCU-UHFFFAOYSA-N
XLogP6.70
TPSA78.35 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500496.64
LogP ≤ 56.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-[9-(dimethylaminosulfanylamino)-1,4-dimethyl-2-(4-methylphenyl)-5-methylsulfanyl-6H-phenanthridin-3-yl]acetic acid
CID 144931409
2-[8-[2-(dimethylcarbamoyl)phenyl]-1,4-dimethyl-2-(4-methylphenyl)-5-methylsulfanyl-6H-phenanthridin-3-yl]acetic acid;2-methylpropan-2-ol
CID 144932264
2-[1,4-dimethyl-2-(4-methylphenyl)-5-methylsulfanyl-9-(4-phenylbutoxy)-6H-phenanthridin-3-yl]acetic acid
CID 144931935
2-[1,4-dimethyl-2-(4-methylphenyl)-5-methylsulfanyl-9-[(1-quinazolin-4-ylpiperidine-4-carbonyl)amino]-6H-phenanthridin-3-yl]acetic acid
CID 144932053
ethene;2-[4-methyl-1-[[[2-(1-methylindazol-5-yl)-4-pyridinyl]amino]methyl]-2-(4-methylphenyl)-5-methylsulfanyl-6H-phenanthridin-3-yl]acetic acid;2-methylpropan-2-ol
CID 144931868
2-[7,10-dimethyl-9-(4-methylphenyl)-6-methylsulfanyl-4-(trifluoromethyl)-5H-benzo[h][1,6]naphthyridin-8-yl]acetic acid;2-methylpropan-2-ol
CID 144676448
N-(4-methylphenyl)pyrazin-2-amine
CID 23073023
2-[1,4-dimethyl-2-(4-methylphenyl)-5-methylsulfanyl-9-(3-phenylmorpholin-4-yl)-6H-phenanthridin-3-yl]acetic acid;ethane;2-methylpropan-2-ol
CID 144931710
2-[3-fluoro-7,10-dimethyl-9-(5-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)-6-methylsulfanyl-5H-benzo[h][1,6]naphthyridin-8-yl]acetic acid
CID 144932201
acetylene;2-[3-methoxy-7,10-dimethyl-9-[(6E,8Z)-6-methyl-1-oxa-4-azacycloundeca-6,8-dien-7-yl]-6-methylsulfanyl-5H-benzo[c][2,6]naphthyridin-8-yl]acetic acid;2-methylpropan-2-ol
CID 144676452
2-[1,4-dimethyl-2-(4-methylphenyl)-6,7-dihydro-5H-benzo[d][1]benzazepin-3-yl]acetic acid
CID 146207855
2-[1,4-dimethyl-2-(4-methylphenyl)-5-methylsulfonyl-8-[(3-morpholin-4-ylsulfanylphenyl)carbamoyl]-6H-phenanthridin-3-yl]acetic acid
CID 144931404

Frequently Asked Questions

What is the IUPAC name of 2-[1,4-dimethyl-2-(4-methylphenyl)-5-methylsulfanyl-8-(pyrazin-2-ylamino)-6H-phenanthridin-3-yl]acetic acid?
The IUPAC name of 2-[1,4-dimethyl-2-(4-methylphenyl)-5-methylsulfanyl-8-(pyrazin-2-ylamino)-6H-phenanthridin-3-yl]acetic acid (CID 144931460) is 2-[1,4-dimethyl-2-(4-methylphenyl)-5-methylsulfanyl-8-(pyrazin-2-ylamino)-6H-phenanthridin-3-yl]acetic acid.
What is the SMILES notation for 2-[1,4-dimethyl-2-(4-methylphenyl)-5-methylsulfanyl-8-(pyrazin-2-ylamino)-6H-phenanthridin-3-yl]acetic acid?
The canonical SMILES for 2-[1,4-dimethyl-2-(4-methylphenyl)-5-methylsulfanyl-8-(pyrazin-2-ylamino)-6H-phenanthridin-3-yl]acetic acid is CSN1Cc2cc(Nc3cnccn3)ccc2-c2c(C)c(-c3ccc(C)cc3)c(CC(=O)O)c(C)c21.
What is the InChIKey of 2-[1,4-dimethyl-2-(4-methylphenyl)-5-methylsulfanyl-8-(pyrazin-2-ylamino)-6H-phenanthridin-3-yl]acetic acid?
The InChIKey is YNBOJSLPOASWCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H28N4O2S/c1-17-5-7-20(8-6-17)27-19(3)28-23-10-9-22(32-25-15-30-11-12-31-25)13-21(23)16-33(36-4)29(28)18(2)24(27)14-26(34)35/h5-13,15H,14,16H2,1-4H3,(H,31,32)(H,34,35).
What are the key properties of 2-[1,4-dimethyl-2-(4-methylphenyl)-5-methylsulfanyl-8-(pyrazin-2-ylamino)-6H-phenanthridin-3-yl]acetic acid?
2-[1,4-dimethyl-2-(4-methylphenyl)-5-methylsulfanyl-8-(pyrazin-2-ylamino)-6H-phenanthridin-3-yl]acetic acid has a molecular weight of 496.64 g/mol, XLogP of 6.70, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1,4-dimethyl-2-(4-methylphenyl)-5-methylsulfanyl-8-(pyrazin-2-ylamino)-6H-phenanthridin-3-yl]acetic acid is sourced from PubChem (CID 144931460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).