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

C37H39FN6O3S — CID 69059588

IUPAC(2,4,6-trimethylphenyl) N-[2-[3-fluoro-4-[(1-methylpiperidin-3-yl)methoxy]anilino]pyrimidin-4-yl]-N-[(2-phenyl-1,3-thiazol-4-yl)methyl]carbamate
SMILESCc1cc(C)c(OC(=O)N(Cc2csc(-c3ccccc3)n2)c2ccnc(Nc3ccc(OCC4CCCN(C)C4)c(F)c3)n2)c(C)c1
InChIInChI=1S/C37H39FN6O3S/c1-24-17-25(2)34(26(3)18-24)47-37(45)44(21-30-23-48-35(40-30)28-10-6-5-7-11-28)33-14-15-39-36(42-33)41-29-12-13-32(31(38)19-29)46-22-27-9-8-16-43(4)20-27/h5-7,10-15,17-19,23,27H,8-9,16,20-22H2,1-4H3,(H,39,41,42)
InChIKeyGSWHOVVNQGQVMA-UHFFFAOYSA-N
MW666.82 g/mol
LogP8.33
Rot. Bonds10

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

(2,4,6-trimethylphenyl) N-[2-[3-fluoro-4-[(1-methylpiperidin-3-yl)methoxy]anilino]pyrimidin-4-yl]-N-[(2-phenyl-1,3-thiazol-4-yl)methyl]carbamate (PubChem CID 69059588) has the molecular formula C37H39FN6O3S and a molecular weight of 666.82 g/mol. Its IUPAC name is (2,4,6-trimethylphenyl) N-[2-[3-fluoro-4-[(1-methylpiperidin-3-yl)methoxy]anilino]pyrimidin-4-yl]-N-[(2-phenyl-1,3-thiazol-4-yl)methyl]carbamate.

Molecular Properties

Compound Name(2,4,6-trimethylphenyl) N-[2-[3-fluoro-4-[(1-methylpiperidin-3-yl)methoxy]anilino]pyrimidin-4-yl]-N-[(2-phenyl-1,3-thiazol-4-yl)methyl]carbamate
PubChem CID69059588
Molecular FormulaC37H39FN6O3S
Molecular Weight666.82 g/mol
Exact Mass666.28
IUPAC Name(2,4,6-trimethylphenyl) N-[2-[3-fluoro-4-[(1-methylpiperidin-3-yl)methoxy]anilino]pyrimidin-4-yl]-N-[(2-phenyl-1,3-thiazol-4-yl)methyl]carbamate
SMILESCc1cc(C)c(OC(=O)N(Cc2csc(-c3ccccc3)n2)c2ccnc(Nc3ccc(OCC4CCCN(C)C4)c(F)c3)n2)c(C)c1
InChIInChI=1S/C37H39FN6O3S/c1-24-17-25(2)34(26(3)18-24)47-37(45)44(21-30-23-48-35(40-30)28-10-6-5-7-11-28)33-14-15-39-36(42-33)41-29-12-13-32(31(38)19-29)46-22-27-9-8-16-43(4)20-27/h5-7,10-15,17-19,23,27H,8-9,16,20-22H2,1-4H3,(H,39,41,42)
InChIKeyGSWHOVVNQGQVMA-UHFFFAOYSA-N
XLogP8.33
TPSA92.71 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500666.82
LogP ≤ 58.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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

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Frequently Asked Questions

What is the IUPAC name of (2,4,6-trimethylphenyl) N-[2-[3-fluoro-4-[(1-methylpiperidin-3-yl)methoxy]anilino]pyrimidin-4-yl]-N-[(2-phenyl-1,3-thiazol-4-yl)methyl]carbamate?
The IUPAC name of (2,4,6-trimethylphenyl) N-[2-[3-fluoro-4-[(1-methylpiperidin-3-yl)methoxy]anilino]pyrimidin-4-yl]-N-[(2-phenyl-1,3-thiazol-4-yl)methyl]carbamate (CID 69059588) is (2,4,6-trimethylphenyl) N-[2-[3-fluoro-4-[(1-methylpiperidin-3-yl)methoxy]anilino]pyrimidin-4-yl]-N-[(2-phenyl-1,3-thiazol-4-yl)methyl]carbamate.
What is the SMILES notation for (2,4,6-trimethylphenyl) N-[2-[3-fluoro-4-[(1-methylpiperidin-3-yl)methoxy]anilino]pyrimidin-4-yl]-N-[(2-phenyl-1,3-thiazol-4-yl)methyl]carbamate?
The canonical SMILES for (2,4,6-trimethylphenyl) N-[2-[3-fluoro-4-[(1-methylpiperidin-3-yl)methoxy]anilino]pyrimidin-4-yl]-N-[(2-phenyl-1,3-thiazol-4-yl)methyl]carbamate is Cc1cc(C)c(OC(=O)N(Cc2csc(-c3ccccc3)n2)c2ccnc(Nc3ccc(OCC4CCCN(C)C4)c(F)c3)n2)c(C)c1.
What is the InChIKey of (2,4,6-trimethylphenyl) N-[2-[3-fluoro-4-[(1-methylpiperidin-3-yl)methoxy]anilino]pyrimidin-4-yl]-N-[(2-phenyl-1,3-thiazol-4-yl)methyl]carbamate?
The InChIKey is GSWHOVVNQGQVMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H39FN6O3S/c1-24-17-25(2)34(26(3)18-24)47-37(45)44(21-30-23-48-35(40-30)28-10-6-5-7-11-28)33-14-15-39-36(42-33)41-29-12-13-32(31(38)19-29)46-22-27-9-8-16-43(4)20-27/h5-7,10-15,17-19,23,27H,8-9,16,20-22H2,1-4H3,(H,39,41,42).
What are the key properties of (2,4,6-trimethylphenyl) N-[2-[3-fluoro-4-[(1-methylpiperidin-3-yl)methoxy]anilino]pyrimidin-4-yl]-N-[(2-phenyl-1,3-thiazol-4-yl)methyl]carbamate?
(2,4,6-trimethylphenyl) N-[2-[3-fluoro-4-[(1-methylpiperidin-3-yl)methoxy]anilino]pyrimidin-4-yl]-N-[(2-phenyl-1,3-thiazol-4-yl)methyl]carbamate has a molecular weight of 666.82 g/mol, XLogP of 8.33, 10 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-[2-[3-fluoro-4-[(1-methylpiperidin-3-yl)methoxy]anilino]pyrimidin-4-yl]-N-[(2-phenyl-1,3-thiazol-4-yl)methyl]carbamate is sourced from PubChem (CID 69059588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).