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

C41H52FN7O4 — CID 91562223

IUPAC[5-[2-(butan-2-ylamino)-2-oxoethyl]-2-(2,3,4-trimethylphenyl)phenyl]methyl N-[2-[3-fluoro-4-[3-(4-methylpiperazin-1-yl)propoxy]anilino]pyrimidin-4-yl]carbamate
SMILESCCC(C)NC(=O)Cc1ccc(-c2ccc(C)c(C)c2C)c(COC(=O)Nc2ccnc(Nc3ccc(OCCCN4CCN(C)CC4)c(F)c3)n2)c1
InChIInChI=1S/C41H52FN7O4/c1-7-28(3)44-39(50)24-31-10-13-35(34-12-9-27(2)29(4)30(34)5)32(23-31)26-53-41(51)47-38-15-16-43-40(46-38)45-33-11-14-37(36(42)25-33)52-22-8-17-49-20-18-48(6)19-21-49/h9-16,23,25,28H,7-8,17-22,24,26H2,1-6H3,(H,44,50)(H2,43,45,46,47,51)
InChIKeyIAPUEGIWYDABBA-UHFFFAOYSA-N
MW725.91 g/mol
LogP7.17
Rot. Bonds15

About [5-[2-(butan-2-ylamino)-2-oxoethyl]-2-(2,3,4-trimethylphenyl)phenyl]methyl N-[2-[3-fluoro-4-[3-(4-methylpiperazin-1-yl)propoxy]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-(4-methylpiperazin-1-yl)propoxy]anilino]pyrimidin-4-yl]carbamate (PubChem CID 91562223) has the molecular formula C41H52FN7O4 and a molecular weight of 725.91 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-(4-methylpiperazin-1-yl)propoxy]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-(4-methylpiperazin-1-yl)propoxy]anilino]pyrimidin-4-yl]carbamate
PubChem CID91562223
Molecular FormulaC41H52FN7O4
Molecular Weight725.91 g/mol
Exact Mass725.41
IUPAC Name[5-[2-(butan-2-ylamino)-2-oxoethyl]-2-(2,3,4-trimethylphenyl)phenyl]methyl N-[2-[3-fluoro-4-[3-(4-methylpiperazin-1-yl)propoxy]anilino]pyrimidin-4-yl]carbamate
SMILESCCC(C)NC(=O)Cc1ccc(-c2ccc(C)c(C)c2C)c(COC(=O)Nc2ccnc(Nc3ccc(OCCCN4CCN(C)CC4)c(F)c3)n2)c1
InChIInChI=1S/C41H52FN7O4/c1-7-28(3)44-39(50)24-31-10-13-35(34-12-9-27(2)29(4)30(34)5)32(23-31)26-53-41(51)47-38-15-16-43-40(46-38)45-33-11-14-37(36(42)25-33)52-22-8-17-49-20-18-48(6)19-21-49/h9-16,23,25,28H,7-8,17-22,24,26H2,1-6H3,(H,44,50)(H2,43,45,46,47,51)
InChIKeyIAPUEGIWYDABBA-UHFFFAOYSA-N
XLogP7.17
TPSA120.95 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds15
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500725.91
LogP ≤ 57.17
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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-(4-methylpiperazin-1-yl)propoxy]anilino]pyrimidin-4-yl]carbamate with MolForge

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Related Compounds

N-[3-[6-(2-fluorophenyl)-2-[4-(2-methoxyethoxy)anilino]-7-oxopteridin-8-yl]phenyl]prop-2-enamide
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2-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-N-[4-[6-(methylamino)pyrimidin-4-yl]oxyphenyl]acetamide
CID 127049857
US9174974, Example 39
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US9174974, Example 28
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US9174974, Example 32
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US9174974, Example 37
CID 118098668
US9174974, Example 38
CID 118098669
US9174974, Example 18
CID 121486683
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
3-[[4-(4-phenoxyanilino)pyrimidin-2-yl]amino]-N-[2-(4-propylpiperazin-1-yl)ethyl]benzamide
CID 44532685
6-(4-Fluorophenyl)-8-(4-methoxyphenyl)-2-piperazin-1-ylpteridin-7-one
CID 3234530

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-(4-methylpiperazin-1-yl)propoxy]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-(4-methylpiperazin-1-yl)propoxy]anilino]pyrimidin-4-yl]carbamate (CID 91562223) is [5-[2-(butan-2-ylamino)-2-oxoethyl]-2-(2,3,4-trimethylphenyl)phenyl]methyl N-[2-[3-fluoro-4-[3-(4-methylpiperazin-1-yl)propoxy]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-(4-methylpiperazin-1-yl)propoxy]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-(4-methylpiperazin-1-yl)propoxy]anilino]pyrimidin-4-yl]carbamate is CCC(C)NC(=O)Cc1ccc(-c2ccc(C)c(C)c2C)c(COC(=O)Nc2ccnc(Nc3ccc(OCCCN4CCN(C)CC4)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-(4-methylpiperazin-1-yl)propoxy]anilino]pyrimidin-4-yl]carbamate?
The InChIKey is IAPUEGIWYDABBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H52FN7O4/c1-7-28(3)44-39(50)24-31-10-13-35(34-12-9-27(2)29(4)30(34)5)32(23-31)26-53-41(51)47-38-15-16-43-40(46-38)45-33-11-14-37(36(42)25-33)52-22-8-17-49-20-18-48(6)19-21-49/h9-16,23,25,28H,7-8,17-22,24,26H2,1-6H3,(H,44,50)(H2,43,45,46,47,51).
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-(4-methylpiperazin-1-yl)propoxy]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-(4-methylpiperazin-1-yl)propoxy]anilino]pyrimidin-4-yl]carbamate has a molecular weight of 725.91 g/mol, XLogP of 7.17, 15 rotatable bonds, 3 hydrogen bond donors, and 9 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-(4-methylpiperazin-1-yl)propoxy]anilino]pyrimidin-4-yl]carbamate is sourced from PubChem (CID 91562223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).