6-[5-[2-amino-3-[4-(morpholine-4-carbonyl)phenyl]quinolin-6-yl]-2-methoxy-4-methyl-3-pyridinyl]-4,6-difluorocyclohexa-2,4-diene-1-sulfonamide

C33H31F2N5O5S — CID 66800487

About 6-[5-[2-amino-3-[4-(morpholine-4-carbonyl)phenyl]quinolin-6-yl]-2-methoxy-4-methyl-3-pyridinyl]-4,6-difluorocyclohexa-2,4-diene-1-sulfonamide

6-[5-[2-amino-3-[4-(morpholine-4-carbonyl)phenyl]quinolin-6-yl]-2-methoxy-4-methyl-3-pyridinyl]-4,6-difluorocyclohexa-2,4-diene-1-sulfonamide (PubChem CID 66800487) has the molecular formula C33H31F2N5O5S and a molecular weight of 647.70 g/mol. Its IUPAC name is 6-[5-[2-amino-3-[4-(morpholine-4-carbonyl)phenyl]quinolin-6-yl]-2-methoxy-4-methyl-3-pyridinyl]-4,6-difluorocyclohexa-2,4-diene-1-sulfonamide.

Molecular Properties

• Compound Name: 6-[5-[2-amino-3-[4-(morpholine-4-carbonyl)phenyl]quinolin-6-yl]-2-methoxy-4-methyl-3-pyridinyl]-4,6-difluorocyclohexa-2,4-diene-1-sulfonamide
• PubChem CID: 66800487
• Molecular Formula: C33H31F2N5O5S
• Molecular Weight: 647.70 g/mol
• Exact Mass: 647.20
• IUPAC Name: 6-[5-[2-amino-3-[4-(morpholine-4-carbonyl)phenyl]quinolin-6-yl]-2-methoxy-4-methyl-3-pyridinyl]-4,6-difluorocyclohexa-2,4-diene-1-sulfonamide
• SMILES: COc1ncc(-c2ccc3nc(N)c(-c4ccc(C(=O)N5CCOCC5)cc4)cc3c2)c(C)c1C1(F)C=C(F)C=CC1S(N)(=O)=O
• InChI: InChI=1S/C33H31F2N5O5S/c1-19-26(18-38-31(44-2)29(19)33(35)17-24(34)8-10-28(33)46(37,42)43)22-7-9-27-23(15-22)16-25(30(36)39-27)20-3-5-21(6-4-20)32(41)40-11-13-45-14-12-40/h3-10,15-18,28H,11-14H2,1-2H3,(H2,36,39)(H2,37,42,43)
• InChIKey: AIFOMJWRSOQSLD-UHFFFAOYSA-N
• XLogP: 4.58
• TPSA: 150.73 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	647.70
LogP ≤ 5	4.58
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 6-[5-[2-amino-3-[4-(morpholine-4-carbonyl)phenyl]quinolin-6-yl]-2-methoxy-4-methyl-3-pyridinyl]-4,6-difluorocyclohexa-2,4-diene-1-sulfonamide?

The IUPAC name of 6-[5-[2-amino-3-[4-(morpholine-4-carbonyl)phenyl]quinolin-6-yl]-2-methoxy-4-methyl-3-pyridinyl]-4,6-difluorocyclohexa-2,4-diene-1-sulfonamide (CID 66800487) is 6-[5-[2-amino-3-[4-(morpholine-4-carbonyl)phenyl]quinolin-6-yl]-2-methoxy-4-methyl-3-pyridinyl]-4,6-difluorocyclohexa-2,4-diene-1-sulfonamide.

What is the SMILES notation for 6-[5-[2-amino-3-[4-(morpholine-4-carbonyl)phenyl]quinolin-6-yl]-2-methoxy-4-methyl-3-pyridinyl]-4,6-difluorocyclohexa-2,4-diene-1-sulfonamide?

The canonical SMILES for 6-[5-[2-amino-3-[4-(morpholine-4-carbonyl)phenyl]quinolin-6-yl]-2-methoxy-4-methyl-3-pyridinyl]-4,6-difluorocyclohexa-2,4-diene-1-sulfonamide is COc1ncc(-c2ccc3nc(N)c(-c4ccc(C(=O)N5CCOCC5)cc4)cc3c2)c(C)c1C1(F)C=C(F)C=CC1S(N)(=O)=O.

What is the InChIKey of 6-[5-[2-amino-3-[4-(morpholine-4-carbonyl)phenyl]quinolin-6-yl]-2-methoxy-4-methyl-3-pyridinyl]-4,6-difluorocyclohexa-2,4-diene-1-sulfonamide?

The InChIKey is AIFOMJWRSOQSLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H31F2N5O5S/c1-19-26(18-38-31(44-2)29(19)33(35)17-24(34)8-10-28(33)46(37,42)43)22-7-9-27-23(15-22)16-25(30(36)39-27)20-3-5-21(6-4-20)32(41)40-11-13-45-14-12-40/h3-10,15-18,28H,11-14H2,1-2H3,(H2,36,39)(H2,37,42,43).

What are the key properties of 6-[5-[2-amino-3-[4-(morpholine-4-carbonyl)phenyl]quinolin-6-yl]-2-methoxy-4-methyl-3-pyridinyl]-4,6-difluorocyclohexa-2,4-diene-1-sulfonamide?

6-[5-[2-amino-3-[4-(morpholine-4-carbonyl)phenyl]quinolin-6-yl]-2-methoxy-4-methyl-3-pyridinyl]-4,6-difluorocyclohexa-2,4-diene-1-sulfonamide has a molecular weight of 647.70 g/mol, XLogP of 4.58, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[5-[2-amino-3-[4-(morpholine-4-carbonyl)phenyl]quinolin-6-yl]-2-methoxy-4-methyl-3-pyridinyl]-4,6-difluorocyclohexa-2,4-diene-1-sulfonamide is sourced from PubChem (CID 66800487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).