(2-methyl-6-prop-2-enylphenyl) N-(2,4-dimethoxyphenyl)-N-[2-[3-fluoro-4-[(1-methylpiperidin-3-yl)methoxy]anilino]pyrimidin-4-yl]carbamate

C36H40FN5O5 — CID 69059740

IUPAC(2-methyl-6-prop-2-enylphenyl) N-(2,4-dimethoxyphenyl)-N-[2-[3-fluoro-4-[(1-methylpiperidin-3-yl)methoxy]anilino]pyrimidin-4-yl]carbamate
SMILESC=CCc1cccc(C)c1OC(=O)N(c1ccnc(Nc2ccc(OCC3CCCN(C)C3)c(F)c2)n1)c1ccc(OC)cc1OC
InChIInChI=1S/C36H40FN5O5/c1-6-9-26-12-7-10-24(2)34(26)47-36(43)42(30-15-14-28(44-4)21-32(30)45-5)33-17-18-38-35(40-33)39-27-13-16-31(29(37)20-27)46-23-25-11-8-19-41(3)22-25/h6-7,10,12-18,20-21,25H,1,8-9,11,19,22-23H2,2-5H3,(H,38,39,40)
InChIKeyBIGQPTVWYKJJDP-UHFFFAOYSA-N
MW641.74 g/mol
LogP7.47
Rot. Bonds12

About (2-methyl-6-prop-2-enylphenyl) N-(2,4-dimethoxyphenyl)-N-[2-[3-fluoro-4-[(1-methylpiperidin-3-yl)methoxy]anilino]pyrimidin-4-yl]carbamate

(2-methyl-6-prop-2-enylphenyl) N-(2,4-dimethoxyphenyl)-N-[2-[3-fluoro-4-[(1-methylpiperidin-3-yl)methoxy]anilino]pyrimidin-4-yl]carbamate (PubChem CID 69059740) has the molecular formula C36H40FN5O5 and a molecular weight of 641.74 g/mol. Its IUPAC name is (2-methyl-6-prop-2-enylphenyl) N-(2,4-dimethoxyphenyl)-N-[2-[3-fluoro-4-[(1-methylpiperidin-3-yl)methoxy]anilino]pyrimidin-4-yl]carbamate.

Molecular Properties

Compound Name(2-methyl-6-prop-2-enylphenyl) N-(2,4-dimethoxyphenyl)-N-[2-[3-fluoro-4-[(1-methylpiperidin-3-yl)methoxy]anilino]pyrimidin-4-yl]carbamate
PubChem CID69059740
Molecular FormulaC36H40FN5O5
Molecular Weight641.74 g/mol
Exact Mass641.30
IUPAC Name(2-methyl-6-prop-2-enylphenyl) N-(2,4-dimethoxyphenyl)-N-[2-[3-fluoro-4-[(1-methylpiperidin-3-yl)methoxy]anilino]pyrimidin-4-yl]carbamate
SMILESC=CCc1cccc(C)c1OC(=O)N(c1ccnc(Nc2ccc(OCC3CCCN(C)C3)c(F)c2)n1)c1ccc(OC)cc1OC
InChIInChI=1S/C36H40FN5O5/c1-6-9-26-12-7-10-24(2)34(26)47-36(43)42(30-15-14-28(44-4)21-32(30)45-5)33-17-18-38-35(40-33)39-27-13-16-31(29(37)20-27)46-23-25-11-8-19-41(3)22-25/h6-7,10,12-18,20-21,25H,1,8-9,11,19,22-23H2,2-5H3,(H,38,39,40)
InChIKeyBIGQPTVWYKJJDP-UHFFFAOYSA-N
XLogP7.47
TPSA98.28 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds12
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500641.74
LogP ≤ 57.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2-methyl-6-prop-2-enylphenyl) N-(2,4-dimethoxyphenyl)-N-[2-[3-fluoro-4-[(1-methylpiperidin-3-yl)methoxy]anilino]pyrimidin-4-yl]carbamate?
The IUPAC name of (2-methyl-6-prop-2-enylphenyl) N-(2,4-dimethoxyphenyl)-N-[2-[3-fluoro-4-[(1-methylpiperidin-3-yl)methoxy]anilino]pyrimidin-4-yl]carbamate (CID 69059740) is (2-methyl-6-prop-2-enylphenyl) N-(2,4-dimethoxyphenyl)-N-[2-[3-fluoro-4-[(1-methylpiperidin-3-yl)methoxy]anilino]pyrimidin-4-yl]carbamate.
What is the SMILES notation for (2-methyl-6-prop-2-enylphenyl) N-(2,4-dimethoxyphenyl)-N-[2-[3-fluoro-4-[(1-methylpiperidin-3-yl)methoxy]anilino]pyrimidin-4-yl]carbamate?
The canonical SMILES for (2-methyl-6-prop-2-enylphenyl) N-(2,4-dimethoxyphenyl)-N-[2-[3-fluoro-4-[(1-methylpiperidin-3-yl)methoxy]anilino]pyrimidin-4-yl]carbamate is C=CCc1cccc(C)c1OC(=O)N(c1ccnc(Nc2ccc(OCC3CCCN(C)C3)c(F)c2)n1)c1ccc(OC)cc1OC.
What is the InChIKey of (2-methyl-6-prop-2-enylphenyl) N-(2,4-dimethoxyphenyl)-N-[2-[3-fluoro-4-[(1-methylpiperidin-3-yl)methoxy]anilino]pyrimidin-4-yl]carbamate?
The InChIKey is BIGQPTVWYKJJDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H40FN5O5/c1-6-9-26-12-7-10-24(2)34(26)47-36(43)42(30-15-14-28(44-4)21-32(30)45-5)33-17-18-38-35(40-33)39-27-13-16-31(29(37)20-27)46-23-25-11-8-19-41(3)22-25/h6-7,10,12-18,20-21,25H,1,8-9,11,19,22-23H2,2-5H3,(H,38,39,40).
What are the key properties of (2-methyl-6-prop-2-enylphenyl) N-(2,4-dimethoxyphenyl)-N-[2-[3-fluoro-4-[(1-methylpiperidin-3-yl)methoxy]anilino]pyrimidin-4-yl]carbamate?
(2-methyl-6-prop-2-enylphenyl) N-(2,4-dimethoxyphenyl)-N-[2-[3-fluoro-4-[(1-methylpiperidin-3-yl)methoxy]anilino]pyrimidin-4-yl]carbamate has a molecular weight of 641.74 g/mol, XLogP of 7.47, 12 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2-methyl-6-prop-2-enylphenyl) N-(2,4-dimethoxyphenyl)-N-[2-[3-fluoro-4-[(1-methylpiperidin-3-yl)methoxy]anilino]pyrimidin-4-yl]carbamate is sourced from PubChem (CID 69059740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).