(2,4,6-trimethylphenyl) N-[(3,5-dimethoxyphenyl)methyl]-N-[2-[3-fluoro-4-[(1-methylpiperidin-3-yl)methoxy]anilino]pyrimidin-4-yl]carbamate

C36H42FN5O5 — CID 90728243

IUPAC(2,4,6-trimethylphenyl) N-[(3,5-dimethoxyphenyl)methyl]-N-[2-[3-fluoro-4-[(1-methylpiperidin-3-yl)methoxy]anilino]pyrimidin-4-yl]carbamate
SMILESCOc1cc(CN(C(=O)Oc2c(C)cc(C)cc2C)c2ccnc(Nc3ccc(OCC4CCCN(C)C4)c(F)c3)n2)cc(OC)c1
InChIInChI=1S/C36H42FN5O5/c1-23-14-24(2)34(25(3)15-23)47-36(43)42(21-27-16-29(44-5)19-30(17-27)45-6)33-11-12-38-35(40-33)39-28-9-10-32(31(37)18-28)46-22-26-8-7-13-41(4)20-26/h9-12,14-19,26H,7-8,13,20-22H2,1-6H3,(H,38,39,40)
InChIKeyWSJVACIKZQDNFL-UHFFFAOYSA-N
MW643.76 g/mol
LogP7.23
Rot. Bonds11

About (2,4,6-trimethylphenyl) N-[(3,5-dimethoxyphenyl)methyl]-N-[2-[3-fluoro-4-[(1-methylpiperidin-3-yl)methoxy]anilino]pyrimidin-4-yl]carbamate

(2,4,6-trimethylphenyl) N-[(3,5-dimethoxyphenyl)methyl]-N-[2-[3-fluoro-4-[(1-methylpiperidin-3-yl)methoxy]anilino]pyrimidin-4-yl]carbamate (PubChem CID 90728243) has the molecular formula C36H42FN5O5 and a molecular weight of 643.76 g/mol. Its IUPAC name is (2,4,6-trimethylphenyl) N-[(3,5-dimethoxyphenyl)methyl]-N-[2-[3-fluoro-4-[(1-methylpiperidin-3-yl)methoxy]anilino]pyrimidin-4-yl]carbamate.

Molecular Properties

Compound Name(2,4,6-trimethylphenyl) N-[(3,5-dimethoxyphenyl)methyl]-N-[2-[3-fluoro-4-[(1-methylpiperidin-3-yl)methoxy]anilino]pyrimidin-4-yl]carbamate
PubChem CID90728243
Molecular FormulaC36H42FN5O5
Molecular Weight643.76 g/mol
Exact Mass643.32
IUPAC Name(2,4,6-trimethylphenyl) N-[(3,5-dimethoxyphenyl)methyl]-N-[2-[3-fluoro-4-[(1-methylpiperidin-3-yl)methoxy]anilino]pyrimidin-4-yl]carbamate
SMILESCOc1cc(CN(C(=O)Oc2c(C)cc(C)cc2C)c2ccnc(Nc3ccc(OCC4CCCN(C)C4)c(F)c3)n2)cc(OC)c1
InChIInChI=1S/C36H42FN5O5/c1-23-14-24(2)34(25(3)15-23)47-36(43)42(21-27-16-29(44-5)19-30(17-27)45-6)33-11-12-38-35(40-33)39-28-9-10-32(31(37)18-28)46-22-26-8-7-13-41(4)20-26/h9-12,14-19,26H,7-8,13,20-22H2,1-6H3,(H,38,39,40)
InChIKeyWSJVACIKZQDNFL-UHFFFAOYSA-N
XLogP7.23
TPSA98.28 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500643.76
LogP ≤ 57.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze (2,4,6-trimethylphenyl) N-[(3,5-dimethoxyphenyl)methyl]-N-[2-[3-fluoro-4-[(1-methylpiperidin-3-yl)methoxy]anilino]pyrimidin-4-yl]carbamate with MolForge

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Related Compounds

2,6-Dimethylphenyl N-(2,4-dimethoxyphenyl)-N-[2-[[4-(4-methyl-1-piperazinyl)phenyl]amino]-4-pyrimidinyl]carbamate
CID 11844351
2,6-dimethylphenyl N-[4-fluoro-2-(propan-2-yloxy)phenyl]-N-(2-{[4-(4-methylpiperazin-1-yl)phenyl]amino}pyrimidin-4-yl)carbamate
CID 11842847
2,6-dimethylphenyl N-(2-{[3,5-dimethoxy-4-(4-methylpiperazin-1-yl)phenyl]amino}pyrimidin-4-yl)-N-(2,4-dimethoxyphenyl)carbamate
CID 11843009
2,6-dimethylphenyl N-(2,4-dimethoxyphenyl)-N-[2-({4-[2-(dimethylamino)ethoxy]phenyl}amino)pyrimidin-4-yl]carbamate
CID 11843010
2,6-dimethylphenyl N-(2,4-dimethoxyphenyl)-N-[2-({3-fluoro-4-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl}amino)pyrimidin-4-yl]carbamate
CID 11843011
2,6-dimethylphenyl N-[2-({3,5-dimethoxy-4-[2-(morpholin-4-yl)ethoxy]phenyl}amino)pyrimidin-4-yl]-N-(2,4-dimethoxyphenyl)carbamate
CID 11843012
2,6-dimethylphenyl N-(2,4-dimethoxyphenyl)-N-[2-({3-methoxy-4-[3-(4-methylpiperazin-1-yl)propoxy]phenyl}amino)pyrimidin-4-yl]carbamate
CID 11843013
2,6-Dimethylphenyl 2-(3,5-dimethoxy-4-(3-(4-methylpiperazin-1-YL)propoxy)phenylamino)pyrimidin-4-YL(2,4-dimethoxyphenyl)carbamate
CID 11843159
2,6-dimethylphenyl N-(2,4-dimethoxyphenyl)-N-(2-{[3-methoxy-4-(4-methylpiperazin-1-yl)phenyl]amino}pyrimidin-4-yl)carbamate
CID 11844486
2,6-dimethylphenyl N-(2,4-dimethoxyphenyl)-N-(2-{[3-fluoro-4-(4-methylpiperazin-1-yl)phenyl]amino}pyrimidin-4-yl)carbamate
CID 11844487
2,6-dimethylphenyl N-(2,4-dimethoxyphenyl)-N-[2-({4-[3-(dimethylamino)propoxy]phenyl}amino)pyrimidin-4-yl]carbamate
CID 11844488
2,6-dimethylphenyl N-[2-({3,5-dimethoxy-4-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl}amino)pyrimidin-4-yl]-N-(2,4-dimethoxyphenyl)carbamate
CID 11844489

Frequently Asked Questions

What is the IUPAC name of (2,4,6-trimethylphenyl) N-[(3,5-dimethoxyphenyl)methyl]-N-[2-[3-fluoro-4-[(1-methylpiperidin-3-yl)methoxy]anilino]pyrimidin-4-yl]carbamate?
The IUPAC name of (2,4,6-trimethylphenyl) N-[(3,5-dimethoxyphenyl)methyl]-N-[2-[3-fluoro-4-[(1-methylpiperidin-3-yl)methoxy]anilino]pyrimidin-4-yl]carbamate (CID 90728243) is (2,4,6-trimethylphenyl) N-[(3,5-dimethoxyphenyl)methyl]-N-[2-[3-fluoro-4-[(1-methylpiperidin-3-yl)methoxy]anilino]pyrimidin-4-yl]carbamate.
What is the SMILES notation for (2,4,6-trimethylphenyl) N-[(3,5-dimethoxyphenyl)methyl]-N-[2-[3-fluoro-4-[(1-methylpiperidin-3-yl)methoxy]anilino]pyrimidin-4-yl]carbamate?
The canonical SMILES for (2,4,6-trimethylphenyl) N-[(3,5-dimethoxyphenyl)methyl]-N-[2-[3-fluoro-4-[(1-methylpiperidin-3-yl)methoxy]anilino]pyrimidin-4-yl]carbamate is COc1cc(CN(C(=O)Oc2c(C)cc(C)cc2C)c2ccnc(Nc3ccc(OCC4CCCN(C)C4)c(F)c3)n2)cc(OC)c1.
What is the InChIKey of (2,4,6-trimethylphenyl) N-[(3,5-dimethoxyphenyl)methyl]-N-[2-[3-fluoro-4-[(1-methylpiperidin-3-yl)methoxy]anilino]pyrimidin-4-yl]carbamate?
The InChIKey is WSJVACIKZQDNFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H42FN5O5/c1-23-14-24(2)34(25(3)15-23)47-36(43)42(21-27-16-29(44-5)19-30(17-27)45-6)33-11-12-38-35(40-33)39-28-9-10-32(31(37)18-28)46-22-26-8-7-13-41(4)20-26/h9-12,14-19,26H,7-8,13,20-22H2,1-6H3,(H,38,39,40).
What are the key properties of (2,4,6-trimethylphenyl) N-[(3,5-dimethoxyphenyl)methyl]-N-[2-[3-fluoro-4-[(1-methylpiperidin-3-yl)methoxy]anilino]pyrimidin-4-yl]carbamate?
(2,4,6-trimethylphenyl) N-[(3,5-dimethoxyphenyl)methyl]-N-[2-[3-fluoro-4-[(1-methylpiperidin-3-yl)methoxy]anilino]pyrimidin-4-yl]carbamate has a molecular weight of 643.76 g/mol, XLogP of 7.23, 11 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2,4,6-trimethylphenyl) N-[(3,5-dimethoxyphenyl)methyl]-N-[2-[3-fluoro-4-[(1-methylpiperidin-3-yl)methoxy]anilino]pyrimidin-4-yl]carbamate is sourced from PubChem (CID 90728243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).