3-(5-chloro-2-morpholin-4-ylpyrimidin-4-yl)-2-[4-(3,4-dimethoxyphenyl)-1,3-thiazol-2-yl]-3-oxopropanenitrile

C22H20ClN5O4S — CID 167986411

IUPAC3-(5-chloro-2-morpholin-4-ylpyrimidin-4-yl)-2-[4-(3,4-dimethoxyphenyl)-1,3-thiazol-2-yl]-3-oxopropanenitrile
SMILESCOc1ccc(-c2csc(C(C#N)C(=O)c3nc(N4CCOCC4)ncc3Cl)n2)cc1OC
InChIInChI=1S/C22H20ClN5O4S/c1-30-17-4-3-13(9-18(17)31-2)16-12-33-21(26-16)14(10-24)20(29)19-15(23)11-25-22(27-19)28-5-7-32-8-6-28/h3-4,9,11-12,14H,5-8H2,1-2H3
InChIKeyYLQCYMUMEHMISL-UHFFFAOYSA-N
MW485.95 g/mol
LogP3.60
Rot. Bonds7

About 3-(5-chloro-2-morpholin-4-ylpyrimidin-4-yl)-2-[4-(3,4-dimethoxyphenyl)-1,3-thiazol-2-yl]-3-oxopropanenitrile

3-(5-chloro-2-morpholin-4-ylpyrimidin-4-yl)-2-[4-(3,4-dimethoxyphenyl)-1,3-thiazol-2-yl]-3-oxopropanenitrile (PubChem CID 167986411) has the molecular formula C22H20ClN5O4S and a molecular weight of 485.95 g/mol. Its IUPAC name is 3-(5-chloro-2-morpholin-4-ylpyrimidin-4-yl)-2-[4-(3,4-dimethoxyphenyl)-1,3-thiazol-2-yl]-3-oxopropanenitrile.

Molecular Properties

Compound Name3-(5-chloro-2-morpholin-4-ylpyrimidin-4-yl)-2-[4-(3,4-dimethoxyphenyl)-1,3-thiazol-2-yl]-3-oxopropanenitrile
PubChem CID167986411
Molecular FormulaC22H20ClN5O4S
Molecular Weight485.95 g/mol
Exact Mass485.09
IUPAC Name3-(5-chloro-2-morpholin-4-ylpyrimidin-4-yl)-2-[4-(3,4-dimethoxyphenyl)-1,3-thiazol-2-yl]-3-oxopropanenitrile
SMILESCOc1ccc(-c2csc(C(C#N)C(=O)c3nc(N4CCOCC4)ncc3Cl)n2)cc1OC
InChIInChI=1S/C22H20ClN5O4S/c1-30-17-4-3-13(9-18(17)31-2)16-12-33-21(26-16)14(10-24)20(29)19-15(23)11-25-22(27-19)28-5-7-32-8-6-28/h3-4,9,11-12,14H,5-8H2,1-2H3
InChIKeyYLQCYMUMEHMISL-UHFFFAOYSA-N
XLogP3.60
TPSA110.46 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.95
LogP ≤ 53.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of 3-(5-chloro-2-morpholin-4-ylpyrimidin-4-yl)-2-[4-(3,4-dimethoxyphenyl)-1,3-thiazol-2-yl]-3-oxopropanenitrile?
The IUPAC name of 3-(5-chloro-2-morpholin-4-ylpyrimidin-4-yl)-2-[4-(3,4-dimethoxyphenyl)-1,3-thiazol-2-yl]-3-oxopropanenitrile (CID 167986411) is 3-(5-chloro-2-morpholin-4-ylpyrimidin-4-yl)-2-[4-(3,4-dimethoxyphenyl)-1,3-thiazol-2-yl]-3-oxopropanenitrile.
What is the SMILES notation for 3-(5-chloro-2-morpholin-4-ylpyrimidin-4-yl)-2-[4-(3,4-dimethoxyphenyl)-1,3-thiazol-2-yl]-3-oxopropanenitrile?
The canonical SMILES for 3-(5-chloro-2-morpholin-4-ylpyrimidin-4-yl)-2-[4-(3,4-dimethoxyphenyl)-1,3-thiazol-2-yl]-3-oxopropanenitrile is COc1ccc(-c2csc(C(C#N)C(=O)c3nc(N4CCOCC4)ncc3Cl)n2)cc1OC.
What is the InChIKey of 3-(5-chloro-2-morpholin-4-ylpyrimidin-4-yl)-2-[4-(3,4-dimethoxyphenyl)-1,3-thiazol-2-yl]-3-oxopropanenitrile?
The InChIKey is YLQCYMUMEHMISL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20ClN5O4S/c1-30-17-4-3-13(9-18(17)31-2)16-12-33-21(26-16)14(10-24)20(29)19-15(23)11-25-22(27-19)28-5-7-32-8-6-28/h3-4,9,11-12,14H,5-8H2,1-2H3.
What are the key properties of 3-(5-chloro-2-morpholin-4-ylpyrimidin-4-yl)-2-[4-(3,4-dimethoxyphenyl)-1,3-thiazol-2-yl]-3-oxopropanenitrile?
3-(5-chloro-2-morpholin-4-ylpyrimidin-4-yl)-2-[4-(3,4-dimethoxyphenyl)-1,3-thiazol-2-yl]-3-oxopropanenitrile has a molecular weight of 485.95 g/mol, XLogP of 3.60, 7 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5-chloro-2-morpholin-4-ylpyrimidin-4-yl)-2-[4-(3,4-dimethoxyphenyl)-1,3-thiazol-2-yl]-3-oxopropanenitrile is sourced from PubChem (CID 167986411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).