3-[ethyl(oxan-4-yl)amino]-N-[(5-fluoro-6-methyl-2-oxo-4-propan-2-yl-1H-pyridin-3-yl)methyl]-2-methyl-5-(6-piperazin-1-yl-3-pyridinyl)benzamide;formic acid

C35H47FN6O5 — CID 70872625

IUPAC3-[ethyl(oxan-4-yl)amino]-N-[(5-fluoro-6-methyl-2-oxo-4-propan-2-yl-1H-pyridin-3-yl)methyl]-2-methyl-5-(6-piperazin-1-yl-3-pyridinyl)benzamide;formic acid
SMILESCCN(c1cc(-c2ccc(N3CCNCC3)nc2)cc(C(=O)NCc2c(C(C)C)c(F)c(C)[nH]c2=O)c1C)C1CCOCC1.O=CO
InChIInChI=1S/C34H45FN6O3.CH2O2/c1-6-41(26-9-15-44-16-10-26)29-18-25(24-7-8-30(37-19-24)40-13-11-36-12-14-40)17-27(22(29)4)33(42)38-20-28-31(21(2)3)32(35)23(5)39-34(28)43;2-1-3/h7-8,17-19,21,26,36H,6,9-16,20H2,1-5H3,(H,38,42)(H,39,43);1H,(H,2,3)
InChIKeyJHHMXPRFACGDPV-UHFFFAOYSA-N
MW650.80 g/mol
LogP4.36
Rot. Bonds9

About 3-[ethyl(oxan-4-yl)amino]-N-[(5-fluoro-6-methyl-2-oxo-4-propan-2-yl-1H-pyridin-3-yl)methyl]-2-methyl-5-(6-piperazin-1-yl-3-pyridinyl)benzamide;formic acid

3-[ethyl(oxan-4-yl)amino]-N-[(5-fluoro-6-methyl-2-oxo-4-propan-2-yl-1H-pyridin-3-yl)methyl]-2-methyl-5-(6-piperazin-1-yl-3-pyridinyl)benzamide;formic acid (PubChem CID 70872625) has the molecular formula C35H47FN6O5 and a molecular weight of 650.80 g/mol. Its IUPAC name is 3-[ethyl(oxan-4-yl)amino]-N-[(5-fluoro-6-methyl-2-oxo-4-propan-2-yl-1H-pyridin-3-yl)methyl]-2-methyl-5-(6-piperazin-1-yl-3-pyridinyl)benzamide;formic acid.

Molecular Properties

Compound Name3-[ethyl(oxan-4-yl)amino]-N-[(5-fluoro-6-methyl-2-oxo-4-propan-2-yl-1H-pyridin-3-yl)methyl]-2-methyl-5-(6-piperazin-1-yl-3-pyridinyl)benzamide;formic acid
PubChem CID70872625
Molecular FormulaC35H47FN6O5
Molecular Weight650.80 g/mol
Exact Mass650.36
IUPAC Name3-[ethyl(oxan-4-yl)amino]-N-[(5-fluoro-6-methyl-2-oxo-4-propan-2-yl-1H-pyridin-3-yl)methyl]-2-methyl-5-(6-piperazin-1-yl-3-pyridinyl)benzamide;formic acid
SMILESCCN(c1cc(-c2ccc(N3CCNCC3)nc2)cc(C(=O)NCc2c(C(C)C)c(F)c(C)[nH]c2=O)c1C)C1CCOCC1.O=CO
InChIInChI=1S/C34H45FN6O3.CH2O2/c1-6-41(26-9-15-44-16-10-26)29-18-25(24-7-8-30(37-19-24)40-13-11-36-12-14-40)17-27(22(29)4)33(42)38-20-28-31(21(2)3)32(35)23(5)39-34(28)43;2-1-3/h7-8,17-19,21,26,36H,6,9-16,20H2,1-5H3,(H,38,42)(H,39,43);1H,(H,2,3)
InChIKeyJHHMXPRFACGDPV-UHFFFAOYSA-N
XLogP4.36
TPSA139.89 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms47
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500650.80
LogP ≤ 54.36
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[ethyl(oxan-4-yl)amino]-N-[(5-fluoro-6-methyl-2-oxo-4-propan-2-yl-1H-pyridin-3-yl)methyl]-2-methyl-5-(6-piperazin-1-yl-3-pyridinyl)benzamide;formic acid?
The IUPAC name of 3-[ethyl(oxan-4-yl)amino]-N-[(5-fluoro-6-methyl-2-oxo-4-propan-2-yl-1H-pyridin-3-yl)methyl]-2-methyl-5-(6-piperazin-1-yl-3-pyridinyl)benzamide;formic acid (CID 70872625) is 3-[ethyl(oxan-4-yl)amino]-N-[(5-fluoro-6-methyl-2-oxo-4-propan-2-yl-1H-pyridin-3-yl)methyl]-2-methyl-5-(6-piperazin-1-yl-3-pyridinyl)benzamide;formic acid.
What is the SMILES notation for 3-[ethyl(oxan-4-yl)amino]-N-[(5-fluoro-6-methyl-2-oxo-4-propan-2-yl-1H-pyridin-3-yl)methyl]-2-methyl-5-(6-piperazin-1-yl-3-pyridinyl)benzamide;formic acid?
The canonical SMILES for 3-[ethyl(oxan-4-yl)amino]-N-[(5-fluoro-6-methyl-2-oxo-4-propan-2-yl-1H-pyridin-3-yl)methyl]-2-methyl-5-(6-piperazin-1-yl-3-pyridinyl)benzamide;formic acid is CCN(c1cc(-c2ccc(N3CCNCC3)nc2)cc(C(=O)NCc2c(C(C)C)c(F)c(C)[nH]c2=O)c1C)C1CCOCC1.O=CO.
What is the InChIKey of 3-[ethyl(oxan-4-yl)amino]-N-[(5-fluoro-6-methyl-2-oxo-4-propan-2-yl-1H-pyridin-3-yl)methyl]-2-methyl-5-(6-piperazin-1-yl-3-pyridinyl)benzamide;formic acid?
The InChIKey is JHHMXPRFACGDPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H45FN6O3.CH2O2/c1-6-41(26-9-15-44-16-10-26)29-18-25(24-7-8-30(37-19-24)40-13-11-36-12-14-40)17-27(22(29)4)33(42)38-20-28-31(21(2)3)32(35)23(5)39-34(28)43;2-1-3/h7-8,17-19,21,26,36H,6,9-16,20H2,1-5H3,(H,38,42)(H,39,43);1H,(H,2,3).
What are the key properties of 3-[ethyl(oxan-4-yl)amino]-N-[(5-fluoro-6-methyl-2-oxo-4-propan-2-yl-1H-pyridin-3-yl)methyl]-2-methyl-5-(6-piperazin-1-yl-3-pyridinyl)benzamide;formic acid?
3-[ethyl(oxan-4-yl)amino]-N-[(5-fluoro-6-methyl-2-oxo-4-propan-2-yl-1H-pyridin-3-yl)methyl]-2-methyl-5-(6-piperazin-1-yl-3-pyridinyl)benzamide;formic acid has a molecular weight of 650.80 g/mol, XLogP of 4.36, 9 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[ethyl(oxan-4-yl)amino]-N-[(5-fluoro-6-methyl-2-oxo-4-propan-2-yl-1H-pyridin-3-yl)methyl]-2-methyl-5-(6-piperazin-1-yl-3-pyridinyl)benzamide;formic acid is sourced from PubChem (CID 70872625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).