1-(5-chloro-6-methoxy-3-pyridinyl)-3-[6-cyano-4-[methyl(oxan-4-yl)amino]quinolin-3-yl]urea

C23H23ClN6O3 — CID 162649917

IUPAC1-(5-chloro-6-methoxy-3-pyridinyl)-3-[6-cyano-4-[methyl(oxan-4-yl)amino]quinolin-3-yl]urea
SMILESCOc1ncc(NC(=O)Nc2cnc3ccc(C#N)cc3c2N(C)C2CCOCC2)cc1Cl
InChIInChI=1S/C23H23ClN6O3/c1-30(16-5-7-33-8-6-16)21-17-9-14(11-25)3-4-19(17)26-13-20(21)29-23(31)28-15-10-18(24)22(32-2)27-12-15/h3-4,9-10,12-13,16H,5-8H2,1-2H3,(H2,28,29,31)
InChIKeyNYMOIZUTIGPRRU-UHFFFAOYSA-N
MW466.93 g/mol
LogP4.42
Rot. Bonds5

About 1-(5-chloro-6-methoxy-3-pyridinyl)-3-[6-cyano-4-[methyl(oxan-4-yl)amino]quinolin-3-yl]urea

1-(5-chloro-6-methoxy-3-pyridinyl)-3-[6-cyano-4-[methyl(oxan-4-yl)amino]quinolin-3-yl]urea (PubChem CID 162649917) has the molecular formula C23H23ClN6O3 and a molecular weight of 466.93 g/mol. Its IUPAC name is 1-(5-chloro-6-methoxy-3-pyridinyl)-3-[6-cyano-4-[methyl(oxan-4-yl)amino]quinolin-3-yl]urea.

Molecular Properties

Compound Name1-(5-chloro-6-methoxy-3-pyridinyl)-3-[6-cyano-4-[methyl(oxan-4-yl)amino]quinolin-3-yl]urea
PubChem CID162649917
Molecular FormulaC23H23ClN6O3
Molecular Weight466.93 g/mol
Exact Mass466.15
IUPAC Name1-(5-chloro-6-methoxy-3-pyridinyl)-3-[6-cyano-4-[methyl(oxan-4-yl)amino]quinolin-3-yl]urea
SMILESCOc1ncc(NC(=O)Nc2cnc3ccc(C#N)cc3c2N(C)C2CCOCC2)cc1Cl
InChIInChI=1S/C23H23ClN6O3/c1-30(16-5-7-33-8-6-16)21-17-9-14(11-25)3-4-19(17)26-13-20(21)29-23(31)28-15-10-18(24)22(32-2)27-12-15/h3-4,9-10,12-13,16H,5-8H2,1-2H3,(H2,28,29,31)
InChIKeyNYMOIZUTIGPRRU-UHFFFAOYSA-N
XLogP4.42
TPSA112.40 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.93
LogP ≤ 54.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-(5-chloro-6-methoxy-3-pyridinyl)-3-[6-cyano-4-[methyl(oxan-4-yl)amino]quinolin-3-yl]urea?
The IUPAC name of 1-(5-chloro-6-methoxy-3-pyridinyl)-3-[6-cyano-4-[methyl(oxan-4-yl)amino]quinolin-3-yl]urea (CID 162649917) is 1-(5-chloro-6-methoxy-3-pyridinyl)-3-[6-cyano-4-[methyl(oxan-4-yl)amino]quinolin-3-yl]urea.
What is the SMILES notation for 1-(5-chloro-6-methoxy-3-pyridinyl)-3-[6-cyano-4-[methyl(oxan-4-yl)amino]quinolin-3-yl]urea?
The canonical SMILES for 1-(5-chloro-6-methoxy-3-pyridinyl)-3-[6-cyano-4-[methyl(oxan-4-yl)amino]quinolin-3-yl]urea is COc1ncc(NC(=O)Nc2cnc3ccc(C#N)cc3c2N(C)C2CCOCC2)cc1Cl.
What is the InChIKey of 1-(5-chloro-6-methoxy-3-pyridinyl)-3-[6-cyano-4-[methyl(oxan-4-yl)amino]quinolin-3-yl]urea?
The InChIKey is NYMOIZUTIGPRRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23ClN6O3/c1-30(16-5-7-33-8-6-16)21-17-9-14(11-25)3-4-19(17)26-13-20(21)29-23(31)28-15-10-18(24)22(32-2)27-12-15/h3-4,9-10,12-13,16H,5-8H2,1-2H3,(H2,28,29,31).
What are the key properties of 1-(5-chloro-6-methoxy-3-pyridinyl)-3-[6-cyano-4-[methyl(oxan-4-yl)amino]quinolin-3-yl]urea?
1-(5-chloro-6-methoxy-3-pyridinyl)-3-[6-cyano-4-[methyl(oxan-4-yl)amino]quinolin-3-yl]urea has a molecular weight of 466.93 g/mol, XLogP of 4.42, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-chloro-6-methoxy-3-pyridinyl)-3-[6-cyano-4-[methyl(oxan-4-yl)amino]quinolin-3-yl]urea is sourced from PubChem (CID 162649917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).