(3R,5S)-N'-(2,3-dihydro-1H-inden-2-yl)-N-[3-[2-(2-fluoro-4-methoxyphenyl)ethyl]-4-oxoquinazolin-7-yl]-3,5-dimethylpiperazine-1-carboximidamide

About (3R,5S)-N'-(2,3-dihydro-1H-inden-2-yl)-N-[3-[2-(2-fluoro-4-methoxyphenyl)ethyl]-4-oxoquinazolin-7-yl]-3,5-dimethylpiperazine-1-carboximidamide

(3R,5S)-N'-(2,3-dihydro-1H-inden-2-yl)-N-[3-[2-(2-fluoro-4-methoxyphenyl)ethyl]-4-oxoquinazolin-7-yl]-3,5-dimethylpiperazine-1-carboximidamide (PubChem CID 59710270) has the molecular formula C33H37FN6O2 and a molecular weight of 568.70 g/mol. Its IUPAC name is (3R,5S)-N'-(2,3-dihydro-1H-inden-2-yl)-N-[3-[2-(2-fluoro-4-methoxyphenyl)ethyl]-4-oxoquinazolin-7-yl]-3,5-dimethylpiperazine-1-carboximidamide.

Molecular Properties

Compound Name	(3R,5S)-N'-(2,3-dihydro-1H-inden-2-yl)-N-[3-[2-(2-fluoro-4-methoxyphenyl)ethyl]-4-oxoquinazolin-7-yl]-3,5-dimethylpiperazine-1-carboximidamide
PubChem CID	59710270
Molecular Formula	C33H37FN6O2
Molecular Weight	568.70 g/mol
Exact Mass	568.30
IUPAC Name	(3R,5S)-N'-(2,3-dihydro-1H-inden-2-yl)-N-[3-[2-(2-fluoro-4-methoxyphenyl)ethyl]-4-oxoquinazolin-7-yl]-3,5-dimethylpiperazine-1-carboximidamide
SMILES	COc1ccc(CCn2cnc3cc(N/C(=N/C4Cc5ccccc5C4)N4C[C@@H](C)N[C@@H](C)C4)ccc3c2=O)c(F)c1
InChI	InChI=1S/C33H37FN6O2/c1-21-18-40(19-22(2)36-21)33(38-27-14-24-6-4-5-7-25(24)15-27)37-26-9-11-29-31(16-26)35-20-39(32(29)41)13-12-23-8-10-28(42-3)17-30(23)34/h4-11,16-17,20-22,27,36H,12-15,18-19H2,1-3H3,(H,37,38)/t21-,22+
InChIKey	FQYVINMEQFWZQK-SZPZYZBQSA-N
XLogP	4.40
TPSA	83.78 Å²
H-Bond Donors	2
H-Bond Acceptors	6
Rotatable Bonds	6
Heavy Atoms	42
Complexity	—

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	568.70
LogP ≤ 5	4.40
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

Structural Alerts	{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Related Compounds

Frequently Asked Questions

What is the IUPAC name of (3R,5S)-N'-(2,3-dihydro-1H-inden-2-yl)-N-[3-[2-(2-fluoro-4-methoxyphenyl)ethyl]-4-oxoquinazolin-7-yl]-3,5-dimethylpiperazine-1-carboximidamide?

The IUPAC name of (3R,5S)-N'-(2,3-dihydro-1H-inden-2-yl)-N-[3-[2-(2-fluoro-4-methoxyphenyl)ethyl]-4-oxoquinazolin-7-yl]-3,5-dimethylpiperazine-1-carboximidamide (CID 59710270) is (3R,5S)-N'-(2,3-dihydro-1H-inden-2-yl)-N-[3-[2-(2-fluoro-4-methoxyphenyl)ethyl]-4-oxoquinazolin-7-yl]-3,5-dimethylpiperazine-1-carboximidamide.

What is the SMILES notation for (3R,5S)-N'-(2,3-dihydro-1H-inden-2-yl)-N-[3-[2-(2-fluoro-4-methoxyphenyl)ethyl]-4-oxoquinazolin-7-yl]-3,5-dimethylpiperazine-1-carboximidamide?

The canonical SMILES for (3R,5S)-N'-(2,3-dihydro-1H-inden-2-yl)-N-[3-[2-(2-fluoro-4-methoxyphenyl)ethyl]-4-oxoquinazolin-7-yl]-3,5-dimethylpiperazine-1-carboximidamide is COc1ccc(CCn2cnc3cc(N/C(=N/C4Cc5ccccc5C4)N4C[C@@H](C)N[C@@H](C)C4)ccc3c2=O)c(F)c1.

What is the InChIKey of (3R,5S)-N'-(2,3-dihydro-1H-inden-2-yl)-N-[3-[2-(2-fluoro-4-methoxyphenyl)ethyl]-4-oxoquinazolin-7-yl]-3,5-dimethylpiperazine-1-carboximidamide?

The InChIKey is FQYVINMEQFWZQK-SZPZYZBQSA-N. The full InChI is InChI=1S/C33H37FN6O2/c1-21-18-40(19-22(2)36-21)33(38-27-14-24-6-4-5-7-25(24)15-27)37-26-9-11-29-31(16-26)35-20-39(32(29)41)13-12-23-8-10-28(42-3)17-30(23)34/h4-11,16-17,20-22,27,36H,12-15,18-19H2,1-3H3,(H,37,38)/t21-,22+.

What are the key properties of (3R,5S)-N'-(2,3-dihydro-1H-inden-2-yl)-N-[3-[2-(2-fluoro-4-methoxyphenyl)ethyl]-4-oxoquinazolin-7-yl]-3,5-dimethylpiperazine-1-carboximidamide?

(3R,5S)-N'-(2,3-dihydro-1H-inden-2-yl)-N-[3-[2-(2-fluoro-4-methoxyphenyl)ethyl]-4-oxoquinazolin-7-yl]-3,5-dimethylpiperazine-1-carboximidamide has a molecular weight of 568.70 g/mol, XLogP of 4.40, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (3R,5S)-N'-(2,3-dihydro-1H-inden-2-yl)-N-[3-[2-(2-fluoro-4-methoxyphenyl)ethyl]-4-oxoquinazolin-7-yl]-3,5-dimethylpiperazine-1-carboximidamide is sourced from PubChem (CID 59710270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).