4-[[5-chloro-4-(5-chlorothiophen-2-yl)pyrimidin-2-yl]amino]-N-(3-morpholin-4-ylpropyl)benzamide

C22H23Cl2N5O2S — CID 165437252

IUPAC4-[[5-chloro-4-(5-chlorothiophen-2-yl)pyrimidin-2-yl]amino]-N-(3-morpholin-4-ylpropyl)benzamide
SMILESO=C(NCCCN1CCOCC1)c1ccc(Nc2ncc(Cl)c(-c3ccc(Cl)s3)n2)cc1
InChIInChI=1S/C22H23Cl2N5O2S/c23-17-14-26-22(28-20(17)18-6-7-19(24)32-18)27-16-4-2-15(3-5-16)21(30)25-8-1-9-29-10-12-31-13-11-29/h2-7,14H,1,8-13H2,(H,25,30)(H,26,27,28)
InChIKeyFCGZLWCVWFYUTA-UHFFFAOYSA-N
MW492.43 g/mol
LogP4.71
Rot. Bonds8

About 4-[[5-chloro-4-(5-chlorothiophen-2-yl)pyrimidin-2-yl]amino]-N-(3-morpholin-4-ylpropyl)benzamide

4-[[5-chloro-4-(5-chlorothiophen-2-yl)pyrimidin-2-yl]amino]-N-(3-morpholin-4-ylpropyl)benzamide (PubChem CID 165437252) has the molecular formula C22H23Cl2N5O2S and a molecular weight of 492.43 g/mol. Its IUPAC name is 4-[[5-chloro-4-(5-chlorothiophen-2-yl)pyrimidin-2-yl]amino]-N-(3-morpholin-4-ylpropyl)benzamide.

Molecular Properties

Compound Name4-[[5-chloro-4-(5-chlorothiophen-2-yl)pyrimidin-2-yl]amino]-N-(3-morpholin-4-ylpropyl)benzamide
PubChem CID165437252
Molecular FormulaC22H23Cl2N5O2S
Molecular Weight492.43 g/mol
Exact Mass491.09
IUPAC Name4-[[5-chloro-4-(5-chlorothiophen-2-yl)pyrimidin-2-yl]amino]-N-(3-morpholin-4-ylpropyl)benzamide
SMILESO=C(NCCCN1CCOCC1)c1ccc(Nc2ncc(Cl)c(-c3ccc(Cl)s3)n2)cc1
InChIInChI=1S/C22H23Cl2N5O2S/c23-17-14-26-22(28-20(17)18-6-7-19(24)32-18)27-16-4-2-15(3-5-16)21(30)25-8-1-9-29-10-12-31-13-11-29/h2-7,14H,1,8-13H2,(H,25,30)(H,26,27,28)
InChIKeyFCGZLWCVWFYUTA-UHFFFAOYSA-N
XLogP4.71
TPSA79.38 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.43
LogP ≤ 54.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[[5-chloro-4-(5-chlorothiophen-2-yl)pyrimidin-2-yl]amino]-N-(3-morpholin-4-ylpropyl)benzamide?
The IUPAC name of 4-[[5-chloro-4-(5-chlorothiophen-2-yl)pyrimidin-2-yl]amino]-N-(3-morpholin-4-ylpropyl)benzamide (CID 165437252) is 4-[[5-chloro-4-(5-chlorothiophen-2-yl)pyrimidin-2-yl]amino]-N-(3-morpholin-4-ylpropyl)benzamide.
What is the SMILES notation for 4-[[5-chloro-4-(5-chlorothiophen-2-yl)pyrimidin-2-yl]amino]-N-(3-morpholin-4-ylpropyl)benzamide?
The canonical SMILES for 4-[[5-chloro-4-(5-chlorothiophen-2-yl)pyrimidin-2-yl]amino]-N-(3-morpholin-4-ylpropyl)benzamide is O=C(NCCCN1CCOCC1)c1ccc(Nc2ncc(Cl)c(-c3ccc(Cl)s3)n2)cc1.
What is the InChIKey of 4-[[5-chloro-4-(5-chlorothiophen-2-yl)pyrimidin-2-yl]amino]-N-(3-morpholin-4-ylpropyl)benzamide?
The InChIKey is FCGZLWCVWFYUTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23Cl2N5O2S/c23-17-14-26-22(28-20(17)18-6-7-19(24)32-18)27-16-4-2-15(3-5-16)21(30)25-8-1-9-29-10-12-31-13-11-29/h2-7,14H,1,8-13H2,(H,25,30)(H,26,27,28).
What are the key properties of 4-[[5-chloro-4-(5-chlorothiophen-2-yl)pyrimidin-2-yl]amino]-N-(3-morpholin-4-ylpropyl)benzamide?
4-[[5-chloro-4-(5-chlorothiophen-2-yl)pyrimidin-2-yl]amino]-N-(3-morpholin-4-ylpropyl)benzamide has a molecular weight of 492.43 g/mol, XLogP of 4.71, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[5-chloro-4-(5-chlorothiophen-2-yl)pyrimidin-2-yl]amino]-N-(3-morpholin-4-ylpropyl)benzamide is sourced from PubChem (CID 165437252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).