3-chloro-5-[[6-[[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)amino]carbamoyl]-3-pyridinyl]amino]-N-(3-hydroxyphenyl)benzamide

C27H24ClFN8O4 — CID 58876845

About 3-chloro-5-[[6-[[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)amino]carbamoyl]-3-pyridinyl]amino]-N-(3-hydroxyphenyl)benzamide

3-chloro-5-[[6-[[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)amino]carbamoyl]-3-pyridinyl]amino]-N-(3-hydroxyphenyl)benzamide (PubChem CID 58876845) has the molecular formula C27H24ClFN8O4 and a molecular weight of 578.99 g/mol. Its IUPAC name is 3-chloro-5-[[6-[[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)amino]carbamoyl]-3-pyridinyl]amino]-N-(3-hydroxyphenyl)benzamide.

Molecular Properties

• Compound Name: 3-chloro-5-[[6-[[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)amino]carbamoyl]-3-pyridinyl]amino]-N-(3-hydroxyphenyl)benzamide
• PubChem CID: 58876845
• Molecular Formula: C27H24ClFN8O4
• Molecular Weight: 578.99 g/mol
• Exact Mass: 578.16
• IUPAC Name: 3-chloro-5-[[6-[[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)amino]carbamoyl]-3-pyridinyl]amino]-N-(3-hydroxyphenyl)benzamide
• SMILES: O=C(Nc1cccc(O)c1)c1cc(Cl)cc(Nc2ccc(C(=O)NNc3ncc(F)c(N4CCOCC4)n3)nc2)c1
• InChI: InChI=1S/C27H24ClFN8O4/c28-17-10-16(25(39)33-18-2-1-3-21(38)13-18)11-20(12-17)32-19-4-5-23(30-14-19)26(40)35-36-27-31-15-22(29)24(34-27)37-6-8-41-9-7-37/h1-5,10-15,32,38H,6-9H2,(H,33,39)(H,35,40)(H,31,34,36)
• InChIKey: BMLDAQQTYPKYRV-UHFFFAOYSA-N
• XLogP: 3.96
• TPSA: 153.63 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	578.99
LogP ≤ 5	3.96
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-chloro-5-[[6-[[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)amino]carbamoyl]-3-pyridinyl]amino]-N-(3-hydroxyphenyl)benzamide?

The IUPAC name of 3-chloro-5-[[6-[[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)amino]carbamoyl]-3-pyridinyl]amino]-N-(3-hydroxyphenyl)benzamide (CID 58876845) is 3-chloro-5-[[6-[[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)amino]carbamoyl]-3-pyridinyl]amino]-N-(3-hydroxyphenyl)benzamide.

What is the SMILES notation for 3-chloro-5-[[6-[[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)amino]carbamoyl]-3-pyridinyl]amino]-N-(3-hydroxyphenyl)benzamide?

The canonical SMILES for 3-chloro-5-[[6-[[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)amino]carbamoyl]-3-pyridinyl]amino]-N-(3-hydroxyphenyl)benzamide is O=C(Nc1cccc(O)c1)c1cc(Cl)cc(Nc2ccc(C(=O)NNc3ncc(F)c(N4CCOCC4)n3)nc2)c1.

What is the InChIKey of 3-chloro-5-[[6-[[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)amino]carbamoyl]-3-pyridinyl]amino]-N-(3-hydroxyphenyl)benzamide?

The InChIKey is BMLDAQQTYPKYRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H24ClFN8O4/c28-17-10-16(25(39)33-18-2-1-3-21(38)13-18)11-20(12-17)32-19-4-5-23(30-14-19)26(40)35-36-27-31-15-22(29)24(34-27)37-6-8-41-9-7-37/h1-5,10-15,32,38H,6-9H2,(H,33,39)(H,35,40)(H,31,34,36).

What are the key properties of 3-chloro-5-[[6-[[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)amino]carbamoyl]-3-pyridinyl]amino]-N-(3-hydroxyphenyl)benzamide?

3-chloro-5-[[6-[[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)amino]carbamoyl]-3-pyridinyl]amino]-N-(3-hydroxyphenyl)benzamide has a molecular weight of 578.99 g/mol, XLogP of 3.96, 8 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 3-chloro-5-[[6-[[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)amino]carbamoyl]-3-pyridinyl]amino]-N-(3-hydroxyphenyl)benzamide is sourced from PubChem (CID 58876845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).