2-[[5-chloro-2-(2-methoxy-4-morpholin-4-ylanilino)pyrimidin-4-yl]amino]-4,5-difluoro-N-methylbenzamide

C23H23ClF2N6O3 — CID 45482656

IUPAC2-[[5-chloro-2-(2-methoxy-4-morpholin-4-ylanilino)pyrimidin-4-yl]amino]-4,5-difluoro-N-methylbenzamide
SMILESCNC(=O)c1cc(F)c(F)cc1Nc1nc(Nc2ccc(N3CCOCC3)cc2OC)ncc1Cl
InChIInChI=1S/C23H23ClF2N6O3/c1-27-22(33)14-10-16(25)17(26)11-19(14)29-21-15(24)12-28-23(31-21)30-18-4-3-13(9-20(18)34-2)32-5-7-35-8-6-32/h3-4,9-12H,5-8H2,1-2H3,(H,27,33)(H2,28,29,30,31)
InChIKeyUQETZOYIXIGUPE-UHFFFAOYSA-N
MW504.93 g/mol
LogP4.10
Rot. Bonds7

About 2-[[5-chloro-2-(2-methoxy-4-morpholin-4-ylanilino)pyrimidin-4-yl]amino]-4,5-difluoro-N-methylbenzamide

2-[[5-chloro-2-(2-methoxy-4-morpholin-4-ylanilino)pyrimidin-4-yl]amino]-4,5-difluoro-N-methylbenzamide (PubChem CID 45482656) has the molecular formula C23H23ClF2N6O3 and a molecular weight of 504.93 g/mol. Its IUPAC name is 2-[[5-chloro-2-(2-methoxy-4-morpholin-4-ylanilino)pyrimidin-4-yl]amino]-4,5-difluoro-N-methylbenzamide.

Molecular Properties

Compound Name2-[[5-chloro-2-(2-methoxy-4-morpholin-4-ylanilino)pyrimidin-4-yl]amino]-4,5-difluoro-N-methylbenzamide
PubChem CID45482656
Molecular FormulaC23H23ClF2N6O3
Molecular Weight504.93 g/mol
Exact Mass504.15
IUPAC Name2-[[5-chloro-2-(2-methoxy-4-morpholin-4-ylanilino)pyrimidin-4-yl]amino]-4,5-difluoro-N-methylbenzamide
SMILESCNC(=O)c1cc(F)c(F)cc1Nc1nc(Nc2ccc(N3CCOCC3)cc2OC)ncc1Cl
InChIInChI=1S/C23H23ClF2N6O3/c1-27-22(33)14-10-16(25)17(26)11-19(14)29-21-15(24)12-28-23(31-21)30-18-4-3-13(9-20(18)34-2)32-5-7-35-8-6-32/h3-4,9-12H,5-8H2,1-2H3,(H,27,33)(H2,28,29,30,31)
InChIKeyUQETZOYIXIGUPE-UHFFFAOYSA-N
XLogP4.10
TPSA100.64 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500504.93
LogP ≤ 54.10
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-[[5-chloro-2-(2-methoxy-4-morpholin-4-ylanilino)pyrimidin-4-yl]amino]-4,5-difluoro-N-methylbenzamide?
The IUPAC name of 2-[[5-chloro-2-(2-methoxy-4-morpholin-4-ylanilino)pyrimidin-4-yl]amino]-4,5-difluoro-N-methylbenzamide (CID 45482656) is 2-[[5-chloro-2-(2-methoxy-4-morpholin-4-ylanilino)pyrimidin-4-yl]amino]-4,5-difluoro-N-methylbenzamide.
What is the SMILES notation for 2-[[5-chloro-2-(2-methoxy-4-morpholin-4-ylanilino)pyrimidin-4-yl]amino]-4,5-difluoro-N-methylbenzamide?
The canonical SMILES for 2-[[5-chloro-2-(2-methoxy-4-morpholin-4-ylanilino)pyrimidin-4-yl]amino]-4,5-difluoro-N-methylbenzamide is CNC(=O)c1cc(F)c(F)cc1Nc1nc(Nc2ccc(N3CCOCC3)cc2OC)ncc1Cl.
What is the InChIKey of 2-[[5-chloro-2-(2-methoxy-4-morpholin-4-ylanilino)pyrimidin-4-yl]amino]-4,5-difluoro-N-methylbenzamide?
The InChIKey is UQETZOYIXIGUPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23ClF2N6O3/c1-27-22(33)14-10-16(25)17(26)11-19(14)29-21-15(24)12-28-23(31-21)30-18-4-3-13(9-20(18)34-2)32-5-7-35-8-6-32/h3-4,9-12H,5-8H2,1-2H3,(H,27,33)(H2,28,29,30,31).
What are the key properties of 2-[[5-chloro-2-(2-methoxy-4-morpholin-4-ylanilino)pyrimidin-4-yl]amino]-4,5-difluoro-N-methylbenzamide?
2-[[5-chloro-2-(2-methoxy-4-morpholin-4-ylanilino)pyrimidin-4-yl]amino]-4,5-difluoro-N-methylbenzamide has a molecular weight of 504.93 g/mol, XLogP of 4.10, 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-(2-methoxy-4-morpholin-4-ylanilino)pyrimidin-4-yl]amino]-4,5-difluoro-N-methylbenzamide is sourced from PubChem (CID 45482656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).