[2-[3-fluoro-4-[3-(4-methylpiperazin-1-yl)propoxy]anilino]pyrimidin-4-yl] N-[4-[2-(diethylamino)-2-oxoethyl]-2-methoxyphenyl]-N-(2,6-dimethylphenyl)carbamate

C40H50FN7O5 — CID 91092362

IUPAC[2-[3-fluoro-4-[3-(4-methylpiperazin-1-yl)propoxy]anilino]pyrimidin-4-yl] N-[4-[2-(diethylamino)-2-oxoethyl]-2-methoxyphenyl]-N-(2,6-dimethylphenyl)carbamate
SMILESCCN(CC)C(=O)Cc1ccc(N(C(=O)Oc2ccnc(Nc3ccc(OCCCN4CCN(C)CC4)c(F)c3)n2)c2c(C)cccc2C)c(OC)c1
InChIInChI=1S/C40H50FN7O5/c1-7-47(8-2)37(49)26-30-13-15-33(35(25-30)51-6)48(38-28(3)11-9-12-29(38)4)40(50)53-36-17-18-42-39(44-36)43-31-14-16-34(32(41)27-31)52-24-10-19-46-22-20-45(5)21-23-46/h9,11-18,25,27H,7-8,10,19-24,26H2,1-6H3,(H,42,43,44)
InChIKeyHTCHPTXCKWEDBP-UHFFFAOYSA-N
MW727.88 g/mol
LogP6.75
Rot. Bonds15

About [2-[3-fluoro-4-[3-(4-methylpiperazin-1-yl)propoxy]anilino]pyrimidin-4-yl] N-[4-[2-(diethylamino)-2-oxoethyl]-2-methoxyphenyl]-N-(2,6-dimethylphenyl)carbamate

[2-[3-fluoro-4-[3-(4-methylpiperazin-1-yl)propoxy]anilino]pyrimidin-4-yl] N-[4-[2-(diethylamino)-2-oxoethyl]-2-methoxyphenyl]-N-(2,6-dimethylphenyl)carbamate (PubChem CID 91092362) has the molecular formula C40H50FN7O5 and a molecular weight of 727.88 g/mol. Its IUPAC name is [2-[3-fluoro-4-[3-(4-methylpiperazin-1-yl)propoxy]anilino]pyrimidin-4-yl] N-[4-[2-(diethylamino)-2-oxoethyl]-2-methoxyphenyl]-N-(2,6-dimethylphenyl)carbamate.

Molecular Properties

Compound Name[2-[3-fluoro-4-[3-(4-methylpiperazin-1-yl)propoxy]anilino]pyrimidin-4-yl] N-[4-[2-(diethylamino)-2-oxoethyl]-2-methoxyphenyl]-N-(2,6-dimethylphenyl)carbamate
PubChem CID91092362
Molecular FormulaC40H50FN7O5
Molecular Weight727.88 g/mol
Exact Mass727.39
IUPAC Name[2-[3-fluoro-4-[3-(4-methylpiperazin-1-yl)propoxy]anilino]pyrimidin-4-yl] N-[4-[2-(diethylamino)-2-oxoethyl]-2-methoxyphenyl]-N-(2,6-dimethylphenyl)carbamate
SMILESCCN(CC)C(=O)Cc1ccc(N(C(=O)Oc2ccnc(Nc3ccc(OCCCN4CCN(C)CC4)c(F)c3)n2)c2c(C)cccc2C)c(OC)c1
InChIInChI=1S/C40H50FN7O5/c1-7-47(8-2)37(49)26-30-13-15-33(35(25-30)51-6)48(38-28(3)11-9-12-29(38)4)40(50)53-36-17-18-42-39(44-36)43-31-14-16-34(32(41)27-31)52-24-10-19-46-22-20-45(5)21-23-46/h9,11-18,25,27H,7-8,10,19-24,26H2,1-6H3,(H,42,43,44)
InChIKeyHTCHPTXCKWEDBP-UHFFFAOYSA-N
XLogP6.75
TPSA112.60 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds15
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500727.88
LogP ≤ 56.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [2-[3-fluoro-4-[3-(4-methylpiperazin-1-yl)propoxy]anilino]pyrimidin-4-yl] N-[4-[2-(diethylamino)-2-oxoethyl]-2-methoxyphenyl]-N-(2,6-dimethylphenyl)carbamate?
The IUPAC name of [2-[3-fluoro-4-[3-(4-methylpiperazin-1-yl)propoxy]anilino]pyrimidin-4-yl] N-[4-[2-(diethylamino)-2-oxoethyl]-2-methoxyphenyl]-N-(2,6-dimethylphenyl)carbamate (CID 91092362) is [2-[3-fluoro-4-[3-(4-methylpiperazin-1-yl)propoxy]anilino]pyrimidin-4-yl] N-[4-[2-(diethylamino)-2-oxoethyl]-2-methoxyphenyl]-N-(2,6-dimethylphenyl)carbamate.
What is the SMILES notation for [2-[3-fluoro-4-[3-(4-methylpiperazin-1-yl)propoxy]anilino]pyrimidin-4-yl] N-[4-[2-(diethylamino)-2-oxoethyl]-2-methoxyphenyl]-N-(2,6-dimethylphenyl)carbamate?
The canonical SMILES for [2-[3-fluoro-4-[3-(4-methylpiperazin-1-yl)propoxy]anilino]pyrimidin-4-yl] N-[4-[2-(diethylamino)-2-oxoethyl]-2-methoxyphenyl]-N-(2,6-dimethylphenyl)carbamate is CCN(CC)C(=O)Cc1ccc(N(C(=O)Oc2ccnc(Nc3ccc(OCCCN4CCN(C)CC4)c(F)c3)n2)c2c(C)cccc2C)c(OC)c1.
What is the InChIKey of [2-[3-fluoro-4-[3-(4-methylpiperazin-1-yl)propoxy]anilino]pyrimidin-4-yl] N-[4-[2-(diethylamino)-2-oxoethyl]-2-methoxyphenyl]-N-(2,6-dimethylphenyl)carbamate?
The InChIKey is HTCHPTXCKWEDBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H50FN7O5/c1-7-47(8-2)37(49)26-30-13-15-33(35(25-30)51-6)48(38-28(3)11-9-12-29(38)4)40(50)53-36-17-18-42-39(44-36)43-31-14-16-34(32(41)27-31)52-24-10-19-46-22-20-45(5)21-23-46/h9,11-18,25,27H,7-8,10,19-24,26H2,1-6H3,(H,42,43,44).
What are the key properties of [2-[3-fluoro-4-[3-(4-methylpiperazin-1-yl)propoxy]anilino]pyrimidin-4-yl] N-[4-[2-(diethylamino)-2-oxoethyl]-2-methoxyphenyl]-N-(2,6-dimethylphenyl)carbamate?
[2-[3-fluoro-4-[3-(4-methylpiperazin-1-yl)propoxy]anilino]pyrimidin-4-yl] N-[4-[2-(diethylamino)-2-oxoethyl]-2-methoxyphenyl]-N-(2,6-dimethylphenyl)carbamate has a molecular weight of 727.88 g/mol, XLogP of 6.75, 15 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[3-fluoro-4-[3-(4-methylpiperazin-1-yl)propoxy]anilino]pyrimidin-4-yl] N-[4-[2-(diethylamino)-2-oxoethyl]-2-methoxyphenyl]-N-(2,6-dimethylphenyl)carbamate is sourced from PubChem (CID 91092362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).