[5-[2-(butan-2-ylamino)-2-oxoethyl]-2-(2,3,4-trimethylphenyl)phenyl]methyl N-[2-[3-fluoro-4-(3-piperidin-1-ylpropoxy)anilino]pyrimidin-4-yl]carbamate

C41H51FN6O4 — CID 91205060

IUPAC[5-[2-(butan-2-ylamino)-2-oxoethyl]-2-(2,3,4-trimethylphenyl)phenyl]methyl N-[2-[3-fluoro-4-(3-piperidin-1-ylpropoxy)anilino]pyrimidin-4-yl]carbamate
SMILESCCC(C)NC(=O)Cc1ccc(-c2ccc(C)c(C)c2C)c(COC(=O)Nc2ccnc(Nc3ccc(OCCCN4CCCCC4)c(F)c3)n2)c1
InChIInChI=1S/C41H51FN6O4/c1-6-28(3)44-39(49)24-31-12-15-35(34-14-11-27(2)29(4)30(34)5)32(23-31)26-52-41(50)47-38-17-18-43-40(46-38)45-33-13-16-37(36(42)25-33)51-22-10-21-48-19-8-7-9-20-48/h11-18,23,25,28H,6-10,19-22,24,26H2,1-5H3,(H,44,49)(H2,43,45,46,47,50)
InChIKeyQHJURZUAWCAFIM-UHFFFAOYSA-N
MW710.90 g/mol
LogP8.41
Rot. Bonds15

About [5-[2-(butan-2-ylamino)-2-oxoethyl]-2-(2,3,4-trimethylphenyl)phenyl]methyl N-[2-[3-fluoro-4-(3-piperidin-1-ylpropoxy)anilino]pyrimidin-4-yl]carbamate

[5-[2-(butan-2-ylamino)-2-oxoethyl]-2-(2,3,4-trimethylphenyl)phenyl]methyl N-[2-[3-fluoro-4-(3-piperidin-1-ylpropoxy)anilino]pyrimidin-4-yl]carbamate (PubChem CID 91205060) has the molecular formula C41H51FN6O4 and a molecular weight of 710.90 g/mol. Its IUPAC name is [5-[2-(butan-2-ylamino)-2-oxoethyl]-2-(2,3,4-trimethylphenyl)phenyl]methyl N-[2-[3-fluoro-4-(3-piperidin-1-ylpropoxy)anilino]pyrimidin-4-yl]carbamate.

Molecular Properties

Compound Name[5-[2-(butan-2-ylamino)-2-oxoethyl]-2-(2,3,4-trimethylphenyl)phenyl]methyl N-[2-[3-fluoro-4-(3-piperidin-1-ylpropoxy)anilino]pyrimidin-4-yl]carbamate
PubChem CID91205060
Molecular FormulaC41H51FN6O4
Molecular Weight710.90 g/mol
Exact Mass710.40
IUPAC Name[5-[2-(butan-2-ylamino)-2-oxoethyl]-2-(2,3,4-trimethylphenyl)phenyl]methyl N-[2-[3-fluoro-4-(3-piperidin-1-ylpropoxy)anilino]pyrimidin-4-yl]carbamate
SMILESCCC(C)NC(=O)Cc1ccc(-c2ccc(C)c(C)c2C)c(COC(=O)Nc2ccnc(Nc3ccc(OCCCN4CCCCC4)c(F)c3)n2)c1
InChIInChI=1S/C41H51FN6O4/c1-6-28(3)44-39(49)24-31-12-15-35(34-14-11-27(2)29(4)30(34)5)32(23-31)26-52-41(50)47-38-17-18-43-40(46-38)45-33-13-16-37(36(42)25-33)51-22-10-21-48-19-8-7-9-20-48/h11-18,23,25,28H,6-10,19-22,24,26H2,1-5H3,(H,44,49)(H2,43,45,46,47,50)
InChIKeyQHJURZUAWCAFIM-UHFFFAOYSA-N
XLogP8.41
TPSA117.71 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds15
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500710.90
LogP ≤ 58.41
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze [5-[2-(butan-2-ylamino)-2-oxoethyl]-2-(2,3,4-trimethylphenyl)phenyl]methyl N-[2-[3-fluoro-4-(3-piperidin-1-ylpropoxy)anilino]pyrimidin-4-yl]carbamate with MolForge

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Related Compounds

4-methyl-3-(2-(methylamino)quinazolin-6-yl)-N-(4-(1-methylpiperidin-4-yloxy)phenyl)benzamide
CID 16086101
2-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-N-[4-[6-(methylamino)pyrimidin-4-yl]oxyphenyl]acetamide
CID 127049857
6-(4-Tert-butylphenyl)-2-[4-[2-(diethylamino)ethoxy]anilino]-8-methylpyrido[2,3-d]pyrimidin-7-one
CID 135381386
US9174974, Example 28
CID 118098659
US9174974, Example 32
CID 118098665
US9174974, Example 37
CID 118098668
2-[4-(2-Diethylamino-ethoxy)-phenylamino]-6-(2,6-dimethyl-phenyl)-5,8-dimethyl-8H-pyrido[2,3-d]pyrimidin-7-one
CID 44390497
2-[4-(2-Diethylamino-ethoxy)-phenylamino]-6-(2,6-dimethyl-phenyl)-8-methyl-8H-pyrido[2,3-d]pyrimidin-7-one
CID 44390884
2-fluoro-N-[1-[4-(4-methoxyanilino)pyrimidin-2-yl]piperidin-4-yl]benzamide
CID 134796960
N-[1-[4-(4-methoxyanilino)pyrimidin-2-yl]piperidin-4-yl]-4-methylbenzamide
CID 134798542
4-fluoro-N-[1-[4-(4-methoxyanilino)pyrimidin-2-yl]piperidin-4-yl]benzamide
CID 134799604
N-[1-[4-(4-methoxyanilino)pyrimidin-2-yl]piperidin-4-yl]-3-methylbenzamide
CID 145962501

Frequently Asked Questions

What is the IUPAC name of [5-[2-(butan-2-ylamino)-2-oxoethyl]-2-(2,3,4-trimethylphenyl)phenyl]methyl N-[2-[3-fluoro-4-(3-piperidin-1-ylpropoxy)anilino]pyrimidin-4-yl]carbamate?
The IUPAC name of [5-[2-(butan-2-ylamino)-2-oxoethyl]-2-(2,3,4-trimethylphenyl)phenyl]methyl N-[2-[3-fluoro-4-(3-piperidin-1-ylpropoxy)anilino]pyrimidin-4-yl]carbamate (CID 91205060) is [5-[2-(butan-2-ylamino)-2-oxoethyl]-2-(2,3,4-trimethylphenyl)phenyl]methyl N-[2-[3-fluoro-4-(3-piperidin-1-ylpropoxy)anilino]pyrimidin-4-yl]carbamate.
What is the SMILES notation for [5-[2-(butan-2-ylamino)-2-oxoethyl]-2-(2,3,4-trimethylphenyl)phenyl]methyl N-[2-[3-fluoro-4-(3-piperidin-1-ylpropoxy)anilino]pyrimidin-4-yl]carbamate?
The canonical SMILES for [5-[2-(butan-2-ylamino)-2-oxoethyl]-2-(2,3,4-trimethylphenyl)phenyl]methyl N-[2-[3-fluoro-4-(3-piperidin-1-ylpropoxy)anilino]pyrimidin-4-yl]carbamate is CCC(C)NC(=O)Cc1ccc(-c2ccc(C)c(C)c2C)c(COC(=O)Nc2ccnc(Nc3ccc(OCCCN4CCCCC4)c(F)c3)n2)c1.
What is the InChIKey of [5-[2-(butan-2-ylamino)-2-oxoethyl]-2-(2,3,4-trimethylphenyl)phenyl]methyl N-[2-[3-fluoro-4-(3-piperidin-1-ylpropoxy)anilino]pyrimidin-4-yl]carbamate?
The InChIKey is QHJURZUAWCAFIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H51FN6O4/c1-6-28(3)44-39(49)24-31-12-15-35(34-14-11-27(2)29(4)30(34)5)32(23-31)26-52-41(50)47-38-17-18-43-40(46-38)45-33-13-16-37(36(42)25-33)51-22-10-21-48-19-8-7-9-20-48/h11-18,23,25,28H,6-10,19-22,24,26H2,1-5H3,(H,44,49)(H2,43,45,46,47,50).
What are the key properties of [5-[2-(butan-2-ylamino)-2-oxoethyl]-2-(2,3,4-trimethylphenyl)phenyl]methyl N-[2-[3-fluoro-4-(3-piperidin-1-ylpropoxy)anilino]pyrimidin-4-yl]carbamate?
[5-[2-(butan-2-ylamino)-2-oxoethyl]-2-(2,3,4-trimethylphenyl)phenyl]methyl N-[2-[3-fluoro-4-(3-piperidin-1-ylpropoxy)anilino]pyrimidin-4-yl]carbamate has a molecular weight of 710.90 g/mol, XLogP of 8.41, 15 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [5-[2-(butan-2-ylamino)-2-oxoethyl]-2-(2,3,4-trimethylphenyl)phenyl]methyl N-[2-[3-fluoro-4-(3-piperidin-1-ylpropoxy)anilino]pyrimidin-4-yl]carbamate is sourced from PubChem (CID 91205060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).