[2-[ethyl(oxan-4-yl)amino]-4-[(5-fluoro-6-methyl-2-oxo-4-propan-2-yl-1H-pyridin-3-yl)methylcarbamoyl]-3-methyl-6-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]phenyl] formate

C36H47FN6O5 — CID 140783943

IUPAC[2-[ethyl(oxan-4-yl)amino]-4-[(5-fluoro-6-methyl-2-oxo-4-propan-2-yl-1H-pyridin-3-yl)methylcarbamoyl]-3-methyl-6-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]phenyl] formate
SMILESCCN(c1c(C)c(C(=O)NCc2c(C(C)C)c(F)c(C)[nH]c2=O)cc(-c2ccc(N3CCN(C)CC3)nc2)c1OC=O)C1CCOCC1
InChIInChI=1S/C36H47FN6O5/c1-7-43(26-10-16-47-17-11-26)33-23(4)27(35(45)39-20-29-31(22(2)3)32(37)24(5)40-36(29)46)18-28(34(33)48-21-44)25-8-9-30(38-19-25)42-14-12-41(6)13-15-42/h8-9,18-19,21-22,26H,7,10-17,20H2,1-6H3,(H,39,45)(H,40,46)
InChIKeySSPORODGKMCHIY-UHFFFAOYSA-N
MW662.81 g/mol
LogP4.54
Rot. Bonds11

About [2-[ethyl(oxan-4-yl)amino]-4-[(5-fluoro-6-methyl-2-oxo-4-propan-2-yl-1H-pyridin-3-yl)methylcarbamoyl]-3-methyl-6-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]phenyl] formate

[2-[ethyl(oxan-4-yl)amino]-4-[(5-fluoro-6-methyl-2-oxo-4-propan-2-yl-1H-pyridin-3-yl)methylcarbamoyl]-3-methyl-6-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]phenyl] formate (PubChem CID 140783943) has the molecular formula C36H47FN6O5 and a molecular weight of 662.81 g/mol. Its IUPAC name is [2-[ethyl(oxan-4-yl)amino]-4-[(5-fluoro-6-methyl-2-oxo-4-propan-2-yl-1H-pyridin-3-yl)methylcarbamoyl]-3-methyl-6-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]phenyl] formate.

Molecular Properties

Compound Name[2-[ethyl(oxan-4-yl)amino]-4-[(5-fluoro-6-methyl-2-oxo-4-propan-2-yl-1H-pyridin-3-yl)methylcarbamoyl]-3-methyl-6-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]phenyl] formate
PubChem CID140783943
Molecular FormulaC36H47FN6O5
Molecular Weight662.81 g/mol
Exact Mass662.36
IUPAC Name[2-[ethyl(oxan-4-yl)amino]-4-[(5-fluoro-6-methyl-2-oxo-4-propan-2-yl-1H-pyridin-3-yl)methylcarbamoyl]-3-methyl-6-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]phenyl] formate
SMILESCCN(c1c(C)c(C(=O)NCc2c(C(C)C)c(F)c(C)[nH]c2=O)cc(-c2ccc(N3CCN(C)CC3)nc2)c1OC=O)C1CCOCC1
InChIInChI=1S/C36H47FN6O5/c1-7-43(26-10-16-47-17-11-26)33-23(4)27(35(45)39-20-29-31(22(2)3)32(37)24(5)40-36(29)46)18-28(34(33)48-21-44)25-8-9-30(38-19-25)42-14-12-41(6)13-15-42/h8-9,18-19,21-22,26H,7,10-17,20H2,1-6H3,(H,39,45)(H,40,46)
InChIKeySSPORODGKMCHIY-UHFFFAOYSA-N
XLogP4.54
TPSA120.10 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms48
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500662.81
LogP ≤ 54.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze [2-[ethyl(oxan-4-yl)amino]-4-[(5-fluoro-6-methyl-2-oxo-4-propan-2-yl-1H-pyridin-3-yl)methylcarbamoyl]-3-methyl-6-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]phenyl] formate with MolForge

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Launch Full Analysis

Related Compounds

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
3-[ethyl(oxan-4-yl)amino]-2-methyl-N-[(1-methyl-3-oxo-7-propan-2-yl-2,5,6,8-tetrahydro-2,7-naphthyridin-4-yl)methyl]-5-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]benzamide
CID 118256009
N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-3-[ethyl(oxan-4-yl)amino]-2-methyl-5-[6-(4-methyl-1,4-diazepan-1-yl)-3-pyridinyl]benzamide
CID 90143771
3-[ethyl(oxan-4-yl)amino]-2-methyl-N-[(1-methyl-3-oxo-7-propyl-2,5,6,8-tetrahydro-2,7-naphthyridin-4-yl)methyl]-5-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]benzamide
CID 118255925
N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-7-methyl-4-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]-1-(oxan-4-ylmethyl)indole-6-carboxamide
CID 118227006
[2-[(2-ethyl-1-methylpiperidin-4-yl)amino]-4-[(5-fluoro-6-methyl-2-oxo-4-propan-2-yl-1H-pyridin-3-yl)methylcarbamoyl]-3-methyl-6-(trifluoromethyl)phenyl] formate
CID 140641759
[1-[5-[2-[ethyl(oxan-4-yl)amino]-4-methyl-6-[(6-methyl-2-oxo-4-propan-2-yl-1H-pyridin-3-yl)methylcarbamoyl]phenyl]-2-pyridinyl]piperidin-4-yl] carbamate
CID 175102151
3-[ethyl(oxan-4-yl)amino]-2-methyl-N-[[1-methyl-3-oxo-7-(trifluoromethyl)-5,6,7,8-tetrahydro-2H-isoquinolin-4-yl]methyl]-5-(6-morpholin-4-yl-3-pyridinyl)benzamide
CID 118255989
tert-butyl (2R,6R)-4-[3-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methylcarbamoyl]-N-ethyl-2-methyl-5-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]anilino]-2,6-dimethylpiperidine-1-carboxylate
CID 118424511
N-[(2,4-dimethyl-6-oxo-1H-pyrimidin-5-yl)methyl]-3-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]-5-[oxan-4-yl(propanoyl)amino]benzamide
CID 137245006
N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-3-[ethyl(oxan-4-yl)amino]-2-methyl-5-[6-[(1-methylpiperidin-4-yl)methyl]-3-pyridinyl]benzamide
CID 156626813
3-[ethyl(oxan-4-yl)amino]-2-methyl-N-[(6-methyl-2-oxo-4-propan-2-yl-3H-pyridin-3-yl)methyl]-5-[6-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]-3-pyridinyl]benzamide
CID 118797746

Frequently Asked Questions

What is the IUPAC name of [2-[ethyl(oxan-4-yl)amino]-4-[(5-fluoro-6-methyl-2-oxo-4-propan-2-yl-1H-pyridin-3-yl)methylcarbamoyl]-3-methyl-6-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]phenyl] formate?
The IUPAC name of [2-[ethyl(oxan-4-yl)amino]-4-[(5-fluoro-6-methyl-2-oxo-4-propan-2-yl-1H-pyridin-3-yl)methylcarbamoyl]-3-methyl-6-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]phenyl] formate (CID 140783943) is [2-[ethyl(oxan-4-yl)amino]-4-[(5-fluoro-6-methyl-2-oxo-4-propan-2-yl-1H-pyridin-3-yl)methylcarbamoyl]-3-methyl-6-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]phenyl] formate.
What is the SMILES notation for [2-[ethyl(oxan-4-yl)amino]-4-[(5-fluoro-6-methyl-2-oxo-4-propan-2-yl-1H-pyridin-3-yl)methylcarbamoyl]-3-methyl-6-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]phenyl] formate?
The canonical SMILES for [2-[ethyl(oxan-4-yl)amino]-4-[(5-fluoro-6-methyl-2-oxo-4-propan-2-yl-1H-pyridin-3-yl)methylcarbamoyl]-3-methyl-6-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]phenyl] formate is CCN(c1c(C)c(C(=O)NCc2c(C(C)C)c(F)c(C)[nH]c2=O)cc(-c2ccc(N3CCN(C)CC3)nc2)c1OC=O)C1CCOCC1.
What is the InChIKey of [2-[ethyl(oxan-4-yl)amino]-4-[(5-fluoro-6-methyl-2-oxo-4-propan-2-yl-1H-pyridin-3-yl)methylcarbamoyl]-3-methyl-6-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]phenyl] formate?
The InChIKey is SSPORODGKMCHIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H47FN6O5/c1-7-43(26-10-16-47-17-11-26)33-23(4)27(35(45)39-20-29-31(22(2)3)32(37)24(5)40-36(29)46)18-28(34(33)48-21-44)25-8-9-30(38-19-25)42-14-12-41(6)13-15-42/h8-9,18-19,21-22,26H,7,10-17,20H2,1-6H3,(H,39,45)(H,40,46).
What are the key properties of [2-[ethyl(oxan-4-yl)amino]-4-[(5-fluoro-6-methyl-2-oxo-4-propan-2-yl-1H-pyridin-3-yl)methylcarbamoyl]-3-methyl-6-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]phenyl] formate?
[2-[ethyl(oxan-4-yl)amino]-4-[(5-fluoro-6-methyl-2-oxo-4-propan-2-yl-1H-pyridin-3-yl)methylcarbamoyl]-3-methyl-6-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]phenyl] formate has a molecular weight of 662.81 g/mol, XLogP of 4.54, 11 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[ethyl(oxan-4-yl)amino]-4-[(5-fluoro-6-methyl-2-oxo-4-propan-2-yl-1H-pyridin-3-yl)methylcarbamoyl]-3-methyl-6-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]phenyl] formate is sourced from PubChem (CID 140783943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).