1-(5-chloro-6-methoxy-3-pyridinyl)-3-[6-cyano-4-[(3S)-3-methylmorpholin-4-yl]quinolin-3-yl]urea

C22H21ClN6O3 — CID 162676061

IUPAC1-(5-chloro-6-methoxy-3-pyridinyl)-3-[6-cyano-4-[(3S)-3-methylmorpholin-4-yl]quinolin-3-yl]urea
SMILESCOc1ncc(NC(=O)Nc2cnc3ccc(C#N)cc3c2N2CCOC[C@@H]2C)cc1Cl
InChIInChI=1S/C22H21ClN6O3/c1-13-12-32-6-5-29(13)20-16-7-14(9-24)3-4-18(16)25-11-19(20)28-22(30)27-15-8-17(23)21(31-2)26-10-15/h3-4,7-8,10-11,13H,5-6,12H2,1-2H3,(H2,27,28,30)/t13-/m0/s1
InChIKeyZVTPIBKKYCMLDF-ZDUSSCGKSA-N
MW452.90 g/mol
LogP4.03
Rot. Bonds4

About 1-(5-chloro-6-methoxy-3-pyridinyl)-3-[6-cyano-4-[(3S)-3-methylmorpholin-4-yl]quinolin-3-yl]urea

1-(5-chloro-6-methoxy-3-pyridinyl)-3-[6-cyano-4-[(3S)-3-methylmorpholin-4-yl]quinolin-3-yl]urea (PubChem CID 162676061) has the molecular formula C22H21ClN6O3 and a molecular weight of 452.90 g/mol. Its IUPAC name is 1-(5-chloro-6-methoxy-3-pyridinyl)-3-[6-cyano-4-[(3S)-3-methylmorpholin-4-yl]quinolin-3-yl]urea.

Molecular Properties

Compound Name1-(5-chloro-6-methoxy-3-pyridinyl)-3-[6-cyano-4-[(3S)-3-methylmorpholin-4-yl]quinolin-3-yl]urea
PubChem CID162676061
Molecular FormulaC22H21ClN6O3
Molecular Weight452.90 g/mol
Exact Mass452.14
IUPAC Name1-(5-chloro-6-methoxy-3-pyridinyl)-3-[6-cyano-4-[(3S)-3-methylmorpholin-4-yl]quinolin-3-yl]urea
SMILESCOc1ncc(NC(=O)Nc2cnc3ccc(C#N)cc3c2N2CCOC[C@@H]2C)cc1Cl
InChIInChI=1S/C22H21ClN6O3/c1-13-12-32-6-5-29(13)20-16-7-14(9-24)3-4-18(16)25-11-19(20)28-22(30)27-15-8-17(23)21(31-2)26-10-15/h3-4,7-8,10-11,13H,5-6,12H2,1-2H3,(H2,27,28,30)/t13-/m0/s1
InChIKeyZVTPIBKKYCMLDF-ZDUSSCGKSA-N
XLogP4.03
TPSA112.40 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.90
LogP ≤ 54.03
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-[(3S)-3-methylmorpholin-4-yl]quinolin-3-yl]urea?
The IUPAC name of 1-(5-chloro-6-methoxy-3-pyridinyl)-3-[6-cyano-4-[(3S)-3-methylmorpholin-4-yl]quinolin-3-yl]urea (CID 162676061) is 1-(5-chloro-6-methoxy-3-pyridinyl)-3-[6-cyano-4-[(3S)-3-methylmorpholin-4-yl]quinolin-3-yl]urea.
What is the SMILES notation for 1-(5-chloro-6-methoxy-3-pyridinyl)-3-[6-cyano-4-[(3S)-3-methylmorpholin-4-yl]quinolin-3-yl]urea?
The canonical SMILES for 1-(5-chloro-6-methoxy-3-pyridinyl)-3-[6-cyano-4-[(3S)-3-methylmorpholin-4-yl]quinolin-3-yl]urea is COc1ncc(NC(=O)Nc2cnc3ccc(C#N)cc3c2N2CCOC[C@@H]2C)cc1Cl.
What is the InChIKey of 1-(5-chloro-6-methoxy-3-pyridinyl)-3-[6-cyano-4-[(3S)-3-methylmorpholin-4-yl]quinolin-3-yl]urea?
The InChIKey is ZVTPIBKKYCMLDF-ZDUSSCGKSA-N. The full InChI is InChI=1S/C22H21ClN6O3/c1-13-12-32-6-5-29(13)20-16-7-14(9-24)3-4-18(16)25-11-19(20)28-22(30)27-15-8-17(23)21(31-2)26-10-15/h3-4,7-8,10-11,13H,5-6,12H2,1-2H3,(H2,27,28,30)/t13-/m0/s1.
What are the key properties of 1-(5-chloro-6-methoxy-3-pyridinyl)-3-[6-cyano-4-[(3S)-3-methylmorpholin-4-yl]quinolin-3-yl]urea?
1-(5-chloro-6-methoxy-3-pyridinyl)-3-[6-cyano-4-[(3S)-3-methylmorpholin-4-yl]quinolin-3-yl]urea has a molecular weight of 452.90 g/mol, XLogP of 4.03, 4 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-[(3S)-3-methylmorpholin-4-yl]quinolin-3-yl]urea is sourced from PubChem (CID 162676061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).