8-(3-morpholin-4-ylsulfonylphenyl)-N-[(7S)-7-pyrrolidin-1-yl-6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-yl]quinazolin-2-amine

C33H37N5O3S — CID 175250888

About 8-(3-morpholin-4-ylsulfonylphenyl)-N-[(7S)-7-pyrrolidin-1-yl-6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-yl]quinazolin-2-amine

8-(3-morpholin-4-ylsulfonylphenyl)-N-[(7S)-7-pyrrolidin-1-yl-6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-yl]quinazolin-2-amine (PubChem CID 175250888) has the molecular formula C33H37N5O3S and a molecular weight of 583.76 g/mol. Its IUPAC name is 8-(3-morpholin-4-ylsulfonylphenyl)-N-[(7S)-7-pyrrolidin-1-yl-6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-yl]quinazolin-2-amine.

Molecular Properties

• Compound Name: 8-(3-morpholin-4-ylsulfonylphenyl)-N-[(7S)-7-pyrrolidin-1-yl-6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-yl]quinazolin-2-amine
• PubChem CID: 175250888
• Molecular Formula: C33H37N5O3S
• Molecular Weight: 583.76 g/mol
• Exact Mass: 583.26
• IUPAC Name: 8-(3-morpholin-4-ylsulfonylphenyl)-N-[(7S)-7-pyrrolidin-1-yl-6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-yl]quinazolin-2-amine
• SMILES: O=S(=O)(c1cccc(-c2cccc3cnc(Nc4ccc5c(c4)CC[C@@H](N4CCCC4)CC5)nc23)c1)N1CCOCC1
• InChI: InChI=1S/C33H37N5O3S/c39-42(40,38-17-19-41-20-18-38)30-7-3-5-26(22-30)31-8-4-6-27-23-34-33(36-32(27)31)35-28-12-9-24-10-13-29(14-11-25(24)21-28)37-15-1-2-16-37/h3-9,12,21-23,29H,1-2,10-11,13-20H2,(H,34,35,36)/t29-/m0/s1
• InChIKey: JBDFZDSQWCCJDX-LJAQVGFWSA-N
• XLogP: 5.40
• TPSA: 87.66 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	583.76
LogP ≤ 5	5.40
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 8-(3-morpholin-4-ylsulfonylphenyl)-N-[(7S)-7-pyrrolidin-1-yl-6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-yl]quinazolin-2-amine?

The IUPAC name of 8-(3-morpholin-4-ylsulfonylphenyl)-N-[(7S)-7-pyrrolidin-1-yl-6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-yl]quinazolin-2-amine (CID 175250888) is 8-(3-morpholin-4-ylsulfonylphenyl)-N-[(7S)-7-pyrrolidin-1-yl-6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-yl]quinazolin-2-amine.

What is the SMILES notation for 8-(3-morpholin-4-ylsulfonylphenyl)-N-[(7S)-7-pyrrolidin-1-yl-6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-yl]quinazolin-2-amine?

The canonical SMILES for 8-(3-morpholin-4-ylsulfonylphenyl)-N-[(7S)-7-pyrrolidin-1-yl-6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-yl]quinazolin-2-amine is O=S(=O)(c1cccc(-c2cccc3cnc(Nc4ccc5c(c4)CC[C@@H](N4CCCC4)CC5)nc23)c1)N1CCOCC1.

What is the InChIKey of 8-(3-morpholin-4-ylsulfonylphenyl)-N-[(7S)-7-pyrrolidin-1-yl-6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-yl]quinazolin-2-amine?

The InChIKey is JBDFZDSQWCCJDX-LJAQVGFWSA-N. The full InChI is InChI=1S/C33H37N5O3S/c39-42(40,38-17-19-41-20-18-38)30-7-3-5-26(22-30)31-8-4-6-27-23-34-33(36-32(27)31)35-28-12-9-24-10-13-29(14-11-25(24)21-28)37-15-1-2-16-37/h3-9,12,21-23,29H,1-2,10-11,13-20H2,(H,34,35,36)/t29-/m0/s1.

What are the key properties of 8-(3-morpholin-4-ylsulfonylphenyl)-N-[(7S)-7-pyrrolidin-1-yl-6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-yl]quinazolin-2-amine?

8-(3-morpholin-4-ylsulfonylphenyl)-N-[(7S)-7-pyrrolidin-1-yl-6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-yl]quinazolin-2-amine has a molecular weight of 583.76 g/mol, XLogP of 5.40, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 8-(3-morpholin-4-ylsulfonylphenyl)-N-[(7S)-7-pyrrolidin-1-yl-6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-yl]quinazolin-2-amine is sourced from PubChem (CID 175250888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).