2-[[5-chloro-2-(3-methoxy-4-morpholin-4-ylanilino)pyrimidin-4-yl]amino]benzamide

C22H23ClN6O3 — CID 90667139

IUPAC2-[[5-chloro-2-(3-methoxy-4-morpholin-4-ylanilino)pyrimidin-4-yl]amino]benzamide
SMILESCOc1cc(Nc2ncc(Cl)c(Nc3ccccc3C(N)=O)n2)ccc1N1CCOCC1
InChIInChI=1S/C22H23ClN6O3/c1-31-19-12-14(6-7-18(19)29-8-10-32-11-9-29)26-22-25-13-16(23)21(28-22)27-17-5-3-2-4-15(17)20(24)30/h2-7,12-13H,8-11H2,1H3,(H2,24,30)(H2,25,26,27,28)
InChIKeyVWMWJCYJXWZIIP-UHFFFAOYSA-N
MW454.92 g/mol
LogP3.56
Rot. Bonds7

About 2-[[5-chloro-2-(3-methoxy-4-morpholin-4-ylanilino)pyrimidin-4-yl]amino]benzamide

2-[[5-chloro-2-(3-methoxy-4-morpholin-4-ylanilino)pyrimidin-4-yl]amino]benzamide (PubChem CID 90667139) has the molecular formula C22H23ClN6O3 and a molecular weight of 454.92 g/mol. Its IUPAC name is 2-[[5-chloro-2-(3-methoxy-4-morpholin-4-ylanilino)pyrimidin-4-yl]amino]benzamide.

Molecular Properties

Compound Name2-[[5-chloro-2-(3-methoxy-4-morpholin-4-ylanilino)pyrimidin-4-yl]amino]benzamide
PubChem CID90667139
Molecular FormulaC22H23ClN6O3
Molecular Weight454.92 g/mol
Exact Mass454.15
IUPAC Name2-[[5-chloro-2-(3-methoxy-4-morpholin-4-ylanilino)pyrimidin-4-yl]amino]benzamide
SMILESCOc1cc(Nc2ncc(Cl)c(Nc3ccccc3C(N)=O)n2)ccc1N1CCOCC1
InChIInChI=1S/C22H23ClN6O3/c1-31-19-12-14(6-7-18(19)29-8-10-32-11-9-29)26-22-25-13-16(23)21(28-22)27-17-5-3-2-4-15(17)20(24)30/h2-7,12-13H,8-11H2,1H3,(H2,24,30)(H2,25,26,27,28)
InChIKeyVWMWJCYJXWZIIP-UHFFFAOYSA-N
XLogP3.56
TPSA114.63 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.92
LogP ≤ 53.56
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[[5-chloro-2-(3-methoxy-4-morpholin-4-ylanilino)pyrimidin-4-yl]amino]benzamide?
The IUPAC name of 2-[[5-chloro-2-(3-methoxy-4-morpholin-4-ylanilino)pyrimidin-4-yl]amino]benzamide (CID 90667139) is 2-[[5-chloro-2-(3-methoxy-4-morpholin-4-ylanilino)pyrimidin-4-yl]amino]benzamide.
What is the SMILES notation for 2-[[5-chloro-2-(3-methoxy-4-morpholin-4-ylanilino)pyrimidin-4-yl]amino]benzamide?
The canonical SMILES for 2-[[5-chloro-2-(3-methoxy-4-morpholin-4-ylanilino)pyrimidin-4-yl]amino]benzamide is COc1cc(Nc2ncc(Cl)c(Nc3ccccc3C(N)=O)n2)ccc1N1CCOCC1.
What is the InChIKey of 2-[[5-chloro-2-(3-methoxy-4-morpholin-4-ylanilino)pyrimidin-4-yl]amino]benzamide?
The InChIKey is VWMWJCYJXWZIIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23ClN6O3/c1-31-19-12-14(6-7-18(19)29-8-10-32-11-9-29)26-22-25-13-16(23)21(28-22)27-17-5-3-2-4-15(17)20(24)30/h2-7,12-13H,8-11H2,1H3,(H2,24,30)(H2,25,26,27,28).
What are the key properties of 2-[[5-chloro-2-(3-methoxy-4-morpholin-4-ylanilino)pyrimidin-4-yl]amino]benzamide?
2-[[5-chloro-2-(3-methoxy-4-morpholin-4-ylanilino)pyrimidin-4-yl]amino]benzamide has a molecular weight of 454.92 g/mol, XLogP of 3.56, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-chloro-2-(3-methoxy-4-morpholin-4-ylanilino)pyrimidin-4-yl]amino]benzamide is sourced from PubChem (CID 90667139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).