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

C41H52FN7O5 — CID 90951240

IUPAC[2-[3-fluoro-4-[2-(4-propan-2-ylpiperazin-1-yl)ethoxy]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(OCCN4CCN(C(C)C)CC4)c(F)c3)n2)c2c(C)cccc2C)c(OC)c1
InChIInChI=1S/C41H52FN7O5/c1-8-47(9-2)38(50)26-31-13-15-34(36(25-31)52-7)49(39-29(5)11-10-12-30(39)6)41(51)54-37-17-18-43-40(45-37)44-32-14-16-35(33(42)27-32)53-24-23-46-19-21-48(22-20-46)28(3)4/h10-18,25,27-28H,8-9,19-24,26H2,1-7H3,(H,43,44,45)
InChIKeyOFLWNPSOBFOSEA-UHFFFAOYSA-N
MW741.91 g/mol
LogP7.14
Rot. Bonds15

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

[2-[3-fluoro-4-[2-(4-propan-2-ylpiperazin-1-yl)ethoxy]anilino]pyrimidin-4-yl] N-[4-[2-(diethylamino)-2-oxoethyl]-2-methoxyphenyl]-N-(2,6-dimethylphenyl)carbamate (PubChem CID 90951240) has the molecular formula C41H52FN7O5 and a molecular weight of 741.91 g/mol. Its IUPAC name is [2-[3-fluoro-4-[2-(4-propan-2-ylpiperazin-1-yl)ethoxy]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-[2-(4-propan-2-ylpiperazin-1-yl)ethoxy]anilino]pyrimidin-4-yl] N-[4-[2-(diethylamino)-2-oxoethyl]-2-methoxyphenyl]-N-(2,6-dimethylphenyl)carbamate
PubChem CID90951240
Molecular FormulaC41H52FN7O5
Molecular Weight741.91 g/mol
Exact Mass741.40
IUPAC Name[2-[3-fluoro-4-[2-(4-propan-2-ylpiperazin-1-yl)ethoxy]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(OCCN4CCN(C(C)C)CC4)c(F)c3)n2)c2c(C)cccc2C)c(OC)c1
InChIInChI=1S/C41H52FN7O5/c1-8-47(9-2)38(50)26-31-13-15-34(36(25-31)52-7)49(39-29(5)11-10-12-30(39)6)41(51)54-37-17-18-43-40(45-37)44-32-14-16-35(33(42)27-32)53-24-23-46-19-21-48(22-20-46)28(3)4/h10-18,25,27-28H,8-9,19-24,26H2,1-7H3,(H,43,44,45)
InChIKeyOFLWNPSOBFOSEA-UHFFFAOYSA-N
XLogP7.14
TPSA112.60 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds15
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500741.91
LogP ≤ 57.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of [2-[3-fluoro-4-[2-(4-propan-2-ylpiperazin-1-yl)ethoxy]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-[2-(4-propan-2-ylpiperazin-1-yl)ethoxy]anilino]pyrimidin-4-yl] N-[4-[2-(diethylamino)-2-oxoethyl]-2-methoxyphenyl]-N-(2,6-dimethylphenyl)carbamate (CID 90951240) is [2-[3-fluoro-4-[2-(4-propan-2-ylpiperazin-1-yl)ethoxy]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-[2-(4-propan-2-ylpiperazin-1-yl)ethoxy]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-[2-(4-propan-2-ylpiperazin-1-yl)ethoxy]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(OCCN4CCN(C(C)C)CC4)c(F)c3)n2)c2c(C)cccc2C)c(OC)c1.
What is the InChIKey of [2-[3-fluoro-4-[2-(4-propan-2-ylpiperazin-1-yl)ethoxy]anilino]pyrimidin-4-yl] N-[4-[2-(diethylamino)-2-oxoethyl]-2-methoxyphenyl]-N-(2,6-dimethylphenyl)carbamate?
The InChIKey is OFLWNPSOBFOSEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H52FN7O5/c1-8-47(9-2)38(50)26-31-13-15-34(36(25-31)52-7)49(39-29(5)11-10-12-30(39)6)41(51)54-37-17-18-43-40(45-37)44-32-14-16-35(33(42)27-32)53-24-23-46-19-21-48(22-20-46)28(3)4/h10-18,25,27-28H,8-9,19-24,26H2,1-7H3,(H,43,44,45).
What are the key properties of [2-[3-fluoro-4-[2-(4-propan-2-ylpiperazin-1-yl)ethoxy]anilino]pyrimidin-4-yl] N-[4-[2-(diethylamino)-2-oxoethyl]-2-methoxyphenyl]-N-(2,6-dimethylphenyl)carbamate?
[2-[3-fluoro-4-[2-(4-propan-2-ylpiperazin-1-yl)ethoxy]anilino]pyrimidin-4-yl] N-[4-[2-(diethylamino)-2-oxoethyl]-2-methoxyphenyl]-N-(2,6-dimethylphenyl)carbamate has a molecular weight of 741.91 g/mol, XLogP of 7.14, 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-[2-(4-propan-2-ylpiperazin-1-yl)ethoxy]anilino]pyrimidin-4-yl] N-[4-[2-(diethylamino)-2-oxoethyl]-2-methoxyphenyl]-N-(2,6-dimethylphenyl)carbamate is sourced from PubChem (CID 90951240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).