[2-[3-fluoro-4-[2-(4-methylpiperazin-1-yl)ethoxy]anilino]pyrimidin-4-yl] N-(2,4-dimethoxyphenyl)-N-(2,6-dimethylphenyl)carbamate

C34H39FN6O5 — CID 91120388

IUPAC[2-[3-fluoro-4-[2-(4-methylpiperazin-1-yl)ethoxy]anilino]pyrimidin-4-yl] N-(2,4-dimethoxyphenyl)-N-(2,6-dimethylphenyl)carbamate
SMILESCOc1ccc(N(C(=O)Oc2ccnc(Nc3ccc(OCCN4CCN(C)CC4)c(F)c3)n2)c2c(C)cccc2C)c(OC)c1
InChIInChI=1S/C34H39FN6O5/c1-23-7-6-8-24(2)32(23)41(28-11-10-26(43-4)22-30(28)44-5)34(42)46-31-13-14-36-33(38-31)37-25-9-12-29(27(35)21-25)45-20-19-40-17-15-39(3)16-18-40/h6-14,21-22H,15-20H2,1-5H3,(H,36,37,38)
InChIKeyITCPIVDFVPPFSO-UHFFFAOYSA-N
MW630.72 g/mol
LogP5.96
Rot. Bonds11

About [2-[3-fluoro-4-[2-(4-methylpiperazin-1-yl)ethoxy]anilino]pyrimidin-4-yl] N-(2,4-dimethoxyphenyl)-N-(2,6-dimethylphenyl)carbamate

[2-[3-fluoro-4-[2-(4-methylpiperazin-1-yl)ethoxy]anilino]pyrimidin-4-yl] N-(2,4-dimethoxyphenyl)-N-(2,6-dimethylphenyl)carbamate (PubChem CID 91120388) has the molecular formula C34H39FN6O5 and a molecular weight of 630.72 g/mol. Its IUPAC name is [2-[3-fluoro-4-[2-(4-methylpiperazin-1-yl)ethoxy]anilino]pyrimidin-4-yl] N-(2,4-dimethoxyphenyl)-N-(2,6-dimethylphenyl)carbamate.

Molecular Properties

Compound Name[2-[3-fluoro-4-[2-(4-methylpiperazin-1-yl)ethoxy]anilino]pyrimidin-4-yl] N-(2,4-dimethoxyphenyl)-N-(2,6-dimethylphenyl)carbamate
PubChem CID91120388
Molecular FormulaC34H39FN6O5
Molecular Weight630.72 g/mol
Exact Mass630.30
IUPAC Name[2-[3-fluoro-4-[2-(4-methylpiperazin-1-yl)ethoxy]anilino]pyrimidin-4-yl] N-(2,4-dimethoxyphenyl)-N-(2,6-dimethylphenyl)carbamate
SMILESCOc1ccc(N(C(=O)Oc2ccnc(Nc3ccc(OCCN4CCN(C)CC4)c(F)c3)n2)c2c(C)cccc2C)c(OC)c1
InChIInChI=1S/C34H39FN6O5/c1-23-7-6-8-24(2)32(23)41(28-11-10-26(43-4)22-30(28)44-5)34(42)46-31-13-14-36-33(38-31)37-25-9-12-29(27(35)21-25)45-20-19-40-17-15-39(3)16-18-40/h6-14,21-22H,15-20H2,1-5H3,(H,36,37,38)
InChIKeyITCPIVDFVPPFSO-UHFFFAOYSA-N
XLogP5.96
TPSA101.52 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds11
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500630.72
LogP ≤ 55.96
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-methylpiperazin-1-yl)ethoxy]anilino]pyrimidin-4-yl] N-(2,4-dimethoxyphenyl)-N-(2,6-dimethylphenyl)carbamate?
The IUPAC name of [2-[3-fluoro-4-[2-(4-methylpiperazin-1-yl)ethoxy]anilino]pyrimidin-4-yl] N-(2,4-dimethoxyphenyl)-N-(2,6-dimethylphenyl)carbamate (CID 91120388) is [2-[3-fluoro-4-[2-(4-methylpiperazin-1-yl)ethoxy]anilino]pyrimidin-4-yl] N-(2,4-dimethoxyphenyl)-N-(2,6-dimethylphenyl)carbamate.
What is the SMILES notation for [2-[3-fluoro-4-[2-(4-methylpiperazin-1-yl)ethoxy]anilino]pyrimidin-4-yl] N-(2,4-dimethoxyphenyl)-N-(2,6-dimethylphenyl)carbamate?
The canonical SMILES for [2-[3-fluoro-4-[2-(4-methylpiperazin-1-yl)ethoxy]anilino]pyrimidin-4-yl] N-(2,4-dimethoxyphenyl)-N-(2,6-dimethylphenyl)carbamate is COc1ccc(N(C(=O)Oc2ccnc(Nc3ccc(OCCN4CCN(C)CC4)c(F)c3)n2)c2c(C)cccc2C)c(OC)c1.
What is the InChIKey of [2-[3-fluoro-4-[2-(4-methylpiperazin-1-yl)ethoxy]anilino]pyrimidin-4-yl] N-(2,4-dimethoxyphenyl)-N-(2,6-dimethylphenyl)carbamate?
The InChIKey is ITCPIVDFVPPFSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H39FN6O5/c1-23-7-6-8-24(2)32(23)41(28-11-10-26(43-4)22-30(28)44-5)34(42)46-31-13-14-36-33(38-31)37-25-9-12-29(27(35)21-25)45-20-19-40-17-15-39(3)16-18-40/h6-14,21-22H,15-20H2,1-5H3,(H,36,37,38).
What are the key properties of [2-[3-fluoro-4-[2-(4-methylpiperazin-1-yl)ethoxy]anilino]pyrimidin-4-yl] N-(2,4-dimethoxyphenyl)-N-(2,6-dimethylphenyl)carbamate?
[2-[3-fluoro-4-[2-(4-methylpiperazin-1-yl)ethoxy]anilino]pyrimidin-4-yl] N-(2,4-dimethoxyphenyl)-N-(2,6-dimethylphenyl)carbamate has a molecular weight of 630.72 g/mol, XLogP of 5.96, 11 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-methylpiperazin-1-yl)ethoxy]anilino]pyrimidin-4-yl] N-(2,4-dimethoxyphenyl)-N-(2,6-dimethylphenyl)carbamate is sourced from PubChem (CID 91120388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).