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

C35H41FN6O5 — CID 11844616

IUPAC(2,6-dimethylphenyl) N-(2,4-dimethoxyphenyl)-N-[2-[3-fluoro-4-[3-(4-methylpiperazin-1-yl)propoxy]anilino]pyrimidin-4-yl]carbamate
SMILESCOc1ccc(N(C(=O)Oc2c(C)cccc2C)c2ccnc(Nc3ccc(OCCCN4CCN(C)CC4)c(F)c3)n2)c(OC)c1
InChIInChI=1S/C35H41FN6O5/c1-24-8-6-9-25(2)33(24)47-35(43)42(29-12-11-27(44-4)23-31(29)45-5)32-14-15-37-34(39-32)38-26-10-13-30(28(36)22-26)46-21-7-16-41-19-17-40(3)18-20-41/h6,8-15,22-23H,7,16-21H2,1-5H3,(H,37,38,39)
InChIKeyUPXVJAHQYQWZKZ-UHFFFAOYSA-N
MW644.75 g/mol
LogP6.35
Rot. Bonds12

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

(2,6-dimethylphenyl) N-(2,4-dimethoxyphenyl)-N-[2-[3-fluoro-4-[3-(4-methylpiperazin-1-yl)propoxy]anilino]pyrimidin-4-yl]carbamate (PubChem CID 11844616) has the molecular formula C35H41FN6O5 and a molecular weight of 644.75 g/mol. Its IUPAC name is (2,6-dimethylphenyl) N-(2,4-dimethoxyphenyl)-N-[2-[3-fluoro-4-[3-(4-methylpiperazin-1-yl)propoxy]anilino]pyrimidin-4-yl]carbamate.

Molecular Properties

Compound Name(2,6-dimethylphenyl) N-(2,4-dimethoxyphenyl)-N-[2-[3-fluoro-4-[3-(4-methylpiperazin-1-yl)propoxy]anilino]pyrimidin-4-yl]carbamate
PubChem CID11844616
Molecular FormulaC35H41FN6O5
Molecular Weight644.75 g/mol
Exact Mass644.31
IUPAC Name(2,6-dimethylphenyl) N-(2,4-dimethoxyphenyl)-N-[2-[3-fluoro-4-[3-(4-methylpiperazin-1-yl)propoxy]anilino]pyrimidin-4-yl]carbamate
SMILESCOc1ccc(N(C(=O)Oc2c(C)cccc2C)c2ccnc(Nc3ccc(OCCCN4CCN(C)CC4)c(F)c3)n2)c(OC)c1
InChIInChI=1S/C35H41FN6O5/c1-24-8-6-9-25(2)33(24)47-35(43)42(29-12-11-27(44-4)23-31(29)45-5)32-14-15-37-34(39-32)38-26-10-13-30(28(36)22-26)46-21-7-16-41-19-17-40(3)18-20-41/h6,8-15,22-23H,7,16-21H2,1-5H3,(H,37,38,39)
InChIKeyUPXVJAHQYQWZKZ-UHFFFAOYSA-N
XLogP6.35
TPSA101.52 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds12
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500644.75
LogP ≤ 56.35
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 (2,6-dimethylphenyl) N-(2,4-dimethoxyphenyl)-N-[2-[3-fluoro-4-[3-(4-methylpiperazin-1-yl)propoxy]anilino]pyrimidin-4-yl]carbamate?
The IUPAC name of (2,6-dimethylphenyl) N-(2,4-dimethoxyphenyl)-N-[2-[3-fluoro-4-[3-(4-methylpiperazin-1-yl)propoxy]anilino]pyrimidin-4-yl]carbamate (CID 11844616) is (2,6-dimethylphenyl) N-(2,4-dimethoxyphenyl)-N-[2-[3-fluoro-4-[3-(4-methylpiperazin-1-yl)propoxy]anilino]pyrimidin-4-yl]carbamate.
What is the SMILES notation for (2,6-dimethylphenyl) N-(2,4-dimethoxyphenyl)-N-[2-[3-fluoro-4-[3-(4-methylpiperazin-1-yl)propoxy]anilino]pyrimidin-4-yl]carbamate?
The canonical SMILES for (2,6-dimethylphenyl) N-(2,4-dimethoxyphenyl)-N-[2-[3-fluoro-4-[3-(4-methylpiperazin-1-yl)propoxy]anilino]pyrimidin-4-yl]carbamate is COc1ccc(N(C(=O)Oc2c(C)cccc2C)c2ccnc(Nc3ccc(OCCCN4CCN(C)CC4)c(F)c3)n2)c(OC)c1.
What is the InChIKey of (2,6-dimethylphenyl) N-(2,4-dimethoxyphenyl)-N-[2-[3-fluoro-4-[3-(4-methylpiperazin-1-yl)propoxy]anilino]pyrimidin-4-yl]carbamate?
The InChIKey is UPXVJAHQYQWZKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H41FN6O5/c1-24-8-6-9-25(2)33(24)47-35(43)42(29-12-11-27(44-4)23-31(29)45-5)32-14-15-37-34(39-32)38-26-10-13-30(28(36)22-26)46-21-7-16-41-19-17-40(3)18-20-41/h6,8-15,22-23H,7,16-21H2,1-5H3,(H,37,38,39).
What are the key properties of (2,6-dimethylphenyl) N-(2,4-dimethoxyphenyl)-N-[2-[3-fluoro-4-[3-(4-methylpiperazin-1-yl)propoxy]anilino]pyrimidin-4-yl]carbamate?
(2,6-dimethylphenyl) N-(2,4-dimethoxyphenyl)-N-[2-[3-fluoro-4-[3-(4-methylpiperazin-1-yl)propoxy]anilino]pyrimidin-4-yl]carbamate has a molecular weight of 644.75 g/mol, XLogP of 6.35, 12 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (2,6-dimethylphenyl) N-(2,4-dimethoxyphenyl)-N-[2-[3-fluoro-4-[3-(4-methylpiperazin-1-yl)propoxy]anilino]pyrimidin-4-yl]carbamate is sourced from PubChem (CID 11844616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).