1-[4-[[7-[(1-aminocyclopropyl)methoxy]-6-methoxyquinolin-4-yl]amino]-2-chlorophenyl]-3-(5-methyl-1,2-oxazol-3-yl)urea

C25H25ClN6O4 — CID 25031733

IUPAC1-[4-[[7-[(1-aminocyclopropyl)methoxy]-6-methoxyquinolin-4-yl]amino]-2-chlorophenyl]-3-(5-methyl-1,2-oxazol-3-yl)urea
SMILESCOc1cc2c(Nc3ccc(NC(=O)Nc4cc(C)on4)c(Cl)c3)ccnc2cc1OCC1(N)CC1
InChIInChI=1S/C25H25ClN6O4/c1-14-9-23(32-36-14)31-24(33)30-19-4-3-15(10-17(19)26)29-18-5-8-28-20-12-22(21(34-2)11-16(18)20)35-13-25(27)6-7-25/h3-5,8-12H,6-7,13,27H2,1-2H3,(H,28,29)(H2,30,31,32,33)
InChIKeyIOIWKWXHDQHXKU-UHFFFAOYSA-N
MW508.97 g/mol
LogP5.45
Rot. Bonds8

About 1-[4-[[7-[(1-aminocyclopropyl)methoxy]-6-methoxyquinolin-4-yl]amino]-2-chlorophenyl]-3-(5-methyl-1,2-oxazol-3-yl)urea

1-[4-[[7-[(1-aminocyclopropyl)methoxy]-6-methoxyquinolin-4-yl]amino]-2-chlorophenyl]-3-(5-methyl-1,2-oxazol-3-yl)urea (PubChem CID 25031733) has the molecular formula C25H25ClN6O4 and a molecular weight of 508.97 g/mol. Its IUPAC name is 1-[4-[[7-[(1-aminocyclopropyl)methoxy]-6-methoxyquinolin-4-yl]amino]-2-chlorophenyl]-3-(5-methyl-1,2-oxazol-3-yl)urea.

Molecular Properties

Compound Name1-[4-[[7-[(1-aminocyclopropyl)methoxy]-6-methoxyquinolin-4-yl]amino]-2-chlorophenyl]-3-(5-methyl-1,2-oxazol-3-yl)urea
PubChem CID25031733
Molecular FormulaC25H25ClN6O4
Molecular Weight508.97 g/mol
Exact Mass508.16
IUPAC Name1-[4-[[7-[(1-aminocyclopropyl)methoxy]-6-methoxyquinolin-4-yl]amino]-2-chlorophenyl]-3-(5-methyl-1,2-oxazol-3-yl)urea
SMILESCOc1cc2c(Nc3ccc(NC(=O)Nc4cc(C)on4)c(Cl)c3)ccnc2cc1OCC1(N)CC1
InChIInChI=1S/C25H25ClN6O4/c1-14-9-23(32-36-14)31-24(33)30-19-4-3-15(10-17(19)26)29-18-5-8-28-20-12-22(21(34-2)11-16(18)20)35-13-25(27)6-7-25/h3-5,8-12H,6-7,13,27H2,1-2H3,(H,28,29)(H2,30,31,32,33)
InChIKeyIOIWKWXHDQHXKU-UHFFFAOYSA-N
XLogP5.45
TPSA136.56 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500508.97
LogP ≤ 55.45
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[[7-[(1-aminocyclopropyl)methoxy]-6-methoxyquinolin-4-yl]amino]-2-chlorophenyl]-3-(5-methyl-1,2-oxazol-3-yl)urea?
The IUPAC name of 1-[4-[[7-[(1-aminocyclopropyl)methoxy]-6-methoxyquinolin-4-yl]amino]-2-chlorophenyl]-3-(5-methyl-1,2-oxazol-3-yl)urea (CID 25031733) is 1-[4-[[7-[(1-aminocyclopropyl)methoxy]-6-methoxyquinolin-4-yl]amino]-2-chlorophenyl]-3-(5-methyl-1,2-oxazol-3-yl)urea.
What is the SMILES notation for 1-[4-[[7-[(1-aminocyclopropyl)methoxy]-6-methoxyquinolin-4-yl]amino]-2-chlorophenyl]-3-(5-methyl-1,2-oxazol-3-yl)urea?
The canonical SMILES for 1-[4-[[7-[(1-aminocyclopropyl)methoxy]-6-methoxyquinolin-4-yl]amino]-2-chlorophenyl]-3-(5-methyl-1,2-oxazol-3-yl)urea is COc1cc2c(Nc3ccc(NC(=O)Nc4cc(C)on4)c(Cl)c3)ccnc2cc1OCC1(N)CC1.
What is the InChIKey of 1-[4-[[7-[(1-aminocyclopropyl)methoxy]-6-methoxyquinolin-4-yl]amino]-2-chlorophenyl]-3-(5-methyl-1,2-oxazol-3-yl)urea?
The InChIKey is IOIWKWXHDQHXKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25ClN6O4/c1-14-9-23(32-36-14)31-24(33)30-19-4-3-15(10-17(19)26)29-18-5-8-28-20-12-22(21(34-2)11-16(18)20)35-13-25(27)6-7-25/h3-5,8-12H,6-7,13,27H2,1-2H3,(H,28,29)(H2,30,31,32,33).
What are the key properties of 1-[4-[[7-[(1-aminocyclopropyl)methoxy]-6-methoxyquinolin-4-yl]amino]-2-chlorophenyl]-3-(5-methyl-1,2-oxazol-3-yl)urea?
1-[4-[[7-[(1-aminocyclopropyl)methoxy]-6-methoxyquinolin-4-yl]amino]-2-chlorophenyl]-3-(5-methyl-1,2-oxazol-3-yl)urea has a molecular weight of 508.97 g/mol, XLogP of 5.45, 8 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[[7-[(1-aminocyclopropyl)methoxy]-6-methoxyquinolin-4-yl]amino]-2-chlorophenyl]-3-(5-methyl-1,2-oxazol-3-yl)urea is sourced from PubChem (CID 25031733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).