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

C27H28ClN5O5 — CID 25031019

IUPAC1-[2-chloro-4-[7-[[1-(dimethylamino)cyclopropyl]methoxy]-6-methoxyquinolin-4-yl]oxyphenyl]-3-(5-methyl-1,2-oxazol-3-yl)urea
SMILESCOc1cc2c(Oc3ccc(NC(=O)Nc4cc(C)on4)c(Cl)c3)ccnc2cc1OCC1(N(C)C)CC1
InChIInChI=1S/C27H28ClN5O5/c1-16-11-25(32-38-16)31-26(34)30-20-6-5-17(12-19(20)28)37-22-7-10-29-21-14-24(23(35-4)13-18(21)22)36-15-27(8-9-27)33(2)3/h5-7,10-14H,8-9,15H2,1-4H3,(H2,30,31,32,34)
InChIKeyBXBKTTNBYAHZMC-UHFFFAOYSA-N
MW538.00 g/mol
LogP6.10
Rot. Bonds9

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

1-[2-chloro-4-[7-[[1-(dimethylamino)cyclopropyl]methoxy]-6-methoxyquinolin-4-yl]oxyphenyl]-3-(5-methyl-1,2-oxazol-3-yl)urea (PubChem CID 25031019) has the molecular formula C27H28ClN5O5 and a molecular weight of 538.00 g/mol. Its IUPAC name is 1-[2-chloro-4-[7-[[1-(dimethylamino)cyclopropyl]methoxy]-6-methoxyquinolin-4-yl]oxyphenyl]-3-(5-methyl-1,2-oxazol-3-yl)urea.

Molecular Properties

Compound Name1-[2-chloro-4-[7-[[1-(dimethylamino)cyclopropyl]methoxy]-6-methoxyquinolin-4-yl]oxyphenyl]-3-(5-methyl-1,2-oxazol-3-yl)urea
PubChem CID25031019
Molecular FormulaC27H28ClN5O5
Molecular Weight538.00 g/mol
Exact Mass537.18
IUPAC Name1-[2-chloro-4-[7-[[1-(dimethylamino)cyclopropyl]methoxy]-6-methoxyquinolin-4-yl]oxyphenyl]-3-(5-methyl-1,2-oxazol-3-yl)urea
SMILESCOc1cc2c(Oc3ccc(NC(=O)Nc4cc(C)on4)c(Cl)c3)ccnc2cc1OCC1(N(C)C)CC1
InChIInChI=1S/C27H28ClN5O5/c1-16-11-25(32-38-16)31-26(34)30-20-6-5-17(12-19(20)28)37-22-7-10-29-21-14-24(23(35-4)13-18(21)22)36-15-27(8-9-27)33(2)3/h5-7,10-14H,8-9,15H2,1-4H3,(H2,30,31,32,34)
InChIKeyBXBKTTNBYAHZMC-UHFFFAOYSA-N
XLogP6.10
TPSA110.98 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500538.00
LogP ≤ 56.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 1-[2-chloro-4-[7-[[1-(dimethylamino)cyclopropyl]methoxy]-6-methoxyquinolin-4-yl]oxyphenyl]-3-(5-methyl-1,2-oxazol-3-yl)urea with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-[2-chloro-4-[7-[[1-(dimethylamino)cyclopropyl]methoxy]-6-methoxyquinolin-4-yl]oxyphenyl]-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]oxyphenyl]-3-(5-methyl-1,2-oxazol-3-yl)urea (CID 25031019) is 1-[2-chloro-4-[7-[[1-(dimethylamino)cyclopropyl]methoxy]-6-methoxyquinolin-4-yl]oxyphenyl]-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]oxyphenyl]-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]oxyphenyl]-3-(5-methyl-1,2-oxazol-3-yl)urea is COc1cc2c(Oc3ccc(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]oxyphenyl]-3-(5-methyl-1,2-oxazol-3-yl)urea?
The InChIKey is BXBKTTNBYAHZMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28ClN5O5/c1-16-11-25(32-38-16)31-26(34)30-20-6-5-17(12-19(20)28)37-22-7-10-29-21-14-24(23(35-4)13-18(21)22)36-15-27(8-9-27)33(2)3/h5-7,10-14H,8-9,15H2,1-4H3,(H2,30,31,32,34).
What are the key properties of 1-[2-chloro-4-[7-[[1-(dimethylamino)cyclopropyl]methoxy]-6-methoxyquinolin-4-yl]oxyphenyl]-3-(5-methyl-1,2-oxazol-3-yl)urea?
1-[2-chloro-4-[7-[[1-(dimethylamino)cyclopropyl]methoxy]-6-methoxyquinolin-4-yl]oxyphenyl]-3-(5-methyl-1,2-oxazol-3-yl)urea has a molecular weight of 538.00 g/mol, XLogP of 6.10, 9 rotatable bonds, 2 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]oxyphenyl]-3-(5-methyl-1,2-oxazol-3-yl)urea is sourced from PubChem (CID 25031019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).