1-[2-chloro-4-[[7-[[1-(dimethylamino)cyclopropyl]methoxy]-6-methoxyquinolin-4-yl]amino]phenyl]-3-(5-methyl-1,2-oxazol-3-yl)urea

C27H29ClN6O4 — CID 25031823

About 1-[2-chloro-4-[[7-[[1-(dimethylamino)cyclopropyl]methoxy]-6-methoxyquinolin-4-yl]amino]phenyl]-3-(5-methyl-1,2-oxazol-3-yl)urea

1-[2-chloro-4-[[7-[[1-(dimethylamino)cyclopropyl]methoxy]-6-methoxyquinolin-4-yl]amino]phenyl]-3-(5-methyl-1,2-oxazol-3-yl)urea (PubChem CID 25031823) has the molecular formula C27H29ClN6O4 and a molecular weight of 537.02 g/mol. Its IUPAC name is 1-[2-chloro-4-[[7-[[1-(dimethylamino)cyclopropyl]methoxy]-6-methoxyquinolin-4-yl]amino]phenyl]-3-(5-methyl-1,2-oxazol-3-yl)urea.

Molecular Properties

• Compound Name: 1-[2-chloro-4-[[7-[[1-(dimethylamino)cyclopropyl]methoxy]-6-methoxyquinolin-4-yl]amino]phenyl]-3-(5-methyl-1,2-oxazol-3-yl)urea
• PubChem CID: 25031823
• Molecular Formula: C27H29ClN6O4
• Molecular Weight: 537.02 g/mol
• Exact Mass: 536.19
• IUPAC Name: 1-[2-chloro-4-[[7-[[1-(dimethylamino)cyclopropyl]methoxy]-6-methoxyquinolin-4-yl]amino]phenyl]-3-(5-methyl-1,2-oxazol-3-yl)urea
• SMILES: COc1cc2c(Nc3ccc(NC(=O)Nc4cc(C)on4)c(Cl)c3)ccnc2cc1OCC1(N(C)C)CC1
• InChI: InChI=1S/C27H29ClN6O4/c1-16-11-25(33-38-16)32-26(35)31-21-6-5-17(12-19(21)28)30-20-7-10-29-22-14-24(23(36-4)13-18(20)22)37-15-27(8-9-27)34(2)3/h5-7,10-14H,8-9,15H2,1-4H3,(H,29,30)(H2,31,32,33,35)
• InChIKey: CAPHKIGIQUHIQY-UHFFFAOYSA-N
• XLogP: 6.05
• TPSA: 113.78 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	537.02
LogP ≤ 5	6.05
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 1-[2-chloro-4-[[7-[[1-(dimethylamino)cyclopropyl]methoxy]-6-methoxyquinolin-4-yl]amino]phenyl]-3-(5-methyl-1,2-oxazol-3-yl)urea?

The IUPAC name of 1-[2-chloro-4-[[7-[[1-(dimethylamino)cyclopropyl]methoxy]-6-methoxyquinolin-4-yl]amino]phenyl]-3-(5-methyl-1,2-oxazol-3-yl)urea (CID 25031823) is 1-[2-chloro-4-[[7-[[1-(dimethylamino)cyclopropyl]methoxy]-6-methoxyquinolin-4-yl]amino]phenyl]-3-(5-methyl-1,2-oxazol-3-yl)urea.

What is the SMILES notation for 1-[2-chloro-4-[[7-[[1-(dimethylamino)cyclopropyl]methoxy]-6-methoxyquinolin-4-yl]amino]phenyl]-3-(5-methyl-1,2-oxazol-3-yl)urea?

The canonical SMILES for 1-[2-chloro-4-[[7-[[1-(dimethylamino)cyclopropyl]methoxy]-6-methoxyquinolin-4-yl]amino]phenyl]-3-(5-methyl-1,2-oxazol-3-yl)urea is COc1cc2c(Nc3ccc(NC(=O)Nc4cc(C)on4)c(Cl)c3)ccnc2cc1OCC1(N(C)C)CC1.

What is the InChIKey of 1-[2-chloro-4-[[7-[[1-(dimethylamino)cyclopropyl]methoxy]-6-methoxyquinolin-4-yl]amino]phenyl]-3-(5-methyl-1,2-oxazol-3-yl)urea?

The InChIKey is CAPHKIGIQUHIQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29ClN6O4/c1-16-11-25(33-38-16)32-26(35)31-21-6-5-17(12-19(21)28)30-20-7-10-29-22-14-24(23(36-4)13-18(20)22)37-15-27(8-9-27)34(2)3/h5-7,10-14H,8-9,15H2,1-4H3,(H,29,30)(H2,31,32,33,35).

What are the key properties of 1-[2-chloro-4-[[7-[[1-(dimethylamino)cyclopropyl]methoxy]-6-methoxyquinolin-4-yl]amino]phenyl]-3-(5-methyl-1,2-oxazol-3-yl)urea?

1-[2-chloro-4-[[7-[[1-(dimethylamino)cyclopropyl]methoxy]-6-methoxyquinolin-4-yl]amino]phenyl]-3-(5-methyl-1,2-oxazol-3-yl)urea has a molecular weight of 537.02 g/mol, XLogP of 6.05, 9 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-chloro-4-[[7-[[1-(dimethylamino)cyclopropyl]methoxy]-6-methoxyquinolin-4-yl]amino]phenyl]-3-(5-methyl-1,2-oxazol-3-yl)urea is sourced from PubChem (CID 25031823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).