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

C23H25FN8O3 — CID 58876752

IUPACN-ethyl-4-[[6-[[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)amino]carbamoyl]-3-pyridinyl]amino]benzamide
SMILESCCNC(=O)c1ccc(Nc2ccc(C(=O)NNc3ncc(F)c(N4CCOCC4)n3)nc2)cc1
InChIInChI=1S/C23H25FN8O3/c1-2-25-21(33)15-3-5-16(6-4-15)28-17-7-8-19(26-13-17)22(34)30-31-23-27-14-18(24)20(29-23)32-9-11-35-12-10-32/h3-8,13-14,28H,2,9-12H2,1H3,(H,25,33)(H,30,34)(H,27,29,31)
InChIKeyPKACHFHGBREKOF-UHFFFAOYSA-N
MW480.50 g/mol
LogP2.10
Rot. Bonds8

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

N-ethyl-4-[[6-[[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)amino]carbamoyl]-3-pyridinyl]amino]benzamide (PubChem CID 58876752) has the molecular formula C23H25FN8O3 and a molecular weight of 480.50 g/mol. Its IUPAC name is N-ethyl-4-[[6-[[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)amino]carbamoyl]-3-pyridinyl]amino]benzamide.

Molecular Properties

Compound NameN-ethyl-4-[[6-[[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)amino]carbamoyl]-3-pyridinyl]amino]benzamide
PubChem CID58876752
Molecular FormulaC23H25FN8O3
Molecular Weight480.50 g/mol
Exact Mass480.20
IUPAC NameN-ethyl-4-[[6-[[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)amino]carbamoyl]-3-pyridinyl]amino]benzamide
SMILESCCNC(=O)c1ccc(Nc2ccc(C(=O)NNc3ncc(F)c(N4CCOCC4)n3)nc2)cc1
InChIInChI=1S/C23H25FN8O3/c1-2-25-21(33)15-3-5-16(6-4-15)28-17-7-8-19(26-13-17)22(34)30-31-23-27-14-18(24)20(29-23)32-9-11-35-12-10-32/h3-8,13-14,28H,2,9-12H2,1H3,(H,25,33)(H,30,34)(H,27,29,31)
InChIKeyPKACHFHGBREKOF-UHFFFAOYSA-N
XLogP2.10
TPSA133.40 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.50
LogP ≤ 52.10
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-ethyl-4-[[6-[[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)amino]carbamoyl]-3-pyridinyl]amino]benzamide?
The IUPAC name of N-ethyl-4-[[6-[[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)amino]carbamoyl]-3-pyridinyl]amino]benzamide (CID 58876752) is N-ethyl-4-[[6-[[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)amino]carbamoyl]-3-pyridinyl]amino]benzamide.
What is the SMILES notation for N-ethyl-4-[[6-[[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)amino]carbamoyl]-3-pyridinyl]amino]benzamide?
The canonical SMILES for N-ethyl-4-[[6-[[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)amino]carbamoyl]-3-pyridinyl]amino]benzamide is CCNC(=O)c1ccc(Nc2ccc(C(=O)NNc3ncc(F)c(N4CCOCC4)n3)nc2)cc1.
What is the InChIKey of N-ethyl-4-[[6-[[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)amino]carbamoyl]-3-pyridinyl]amino]benzamide?
The InChIKey is PKACHFHGBREKOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25FN8O3/c1-2-25-21(33)15-3-5-16(6-4-15)28-17-7-8-19(26-13-17)22(34)30-31-23-27-14-18(24)20(29-23)32-9-11-35-12-10-32/h3-8,13-14,28H,2,9-12H2,1H3,(H,25,33)(H,30,34)(H,27,29,31).
What are the key properties of N-ethyl-4-[[6-[[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)amino]carbamoyl]-3-pyridinyl]amino]benzamide?
N-ethyl-4-[[6-[[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)amino]carbamoyl]-3-pyridinyl]amino]benzamide has a molecular weight of 480.50 g/mol, XLogP of 2.10, 8 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-4-[[6-[[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)amino]carbamoyl]-3-pyridinyl]amino]benzamide is sourced from PubChem (CID 58876752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).