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

C35H38FN5O5 — CID 69068498

IUPAC(2,4,6-trimethylphenyl) N-(1,3-benzodioxol-5-ylmethyl)-N-[2-[3-fluoro-4-[(1-methylpiperidin-3-yl)methoxy]anilino]pyrimidin-4-yl]carbamate
SMILESCc1cc(C)c(OC(=O)N(Cc2ccc3c(c2)OCO3)c2ccnc(Nc3ccc(OCC4CCCN(C)C4)c(F)c3)n2)c(C)c1
InChIInChI=1S/C35H38FN5O5/c1-22-14-23(2)33(24(3)15-22)46-35(42)41(19-25-7-9-30-31(16-25)45-21-44-30)32-11-12-37-34(39-32)38-27-8-10-29(28(36)17-27)43-20-26-6-5-13-40(4)18-26/h7-12,14-17,26H,5-6,13,18-21H2,1-4H3,(H,37,38,39)
InChIKeyUSFVTKSHDQCDPD-UHFFFAOYSA-N
MW627.72 g/mol
LogP6.94
Rot. Bonds9

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

(2,4,6-trimethylphenyl) N-(1,3-benzodioxol-5-ylmethyl)-N-[2-[3-fluoro-4-[(1-methylpiperidin-3-yl)methoxy]anilino]pyrimidin-4-yl]carbamate (PubChem CID 69068498) has the molecular formula C35H38FN5O5 and a molecular weight of 627.72 g/mol. Its IUPAC name is (2,4,6-trimethylphenyl) N-(1,3-benzodioxol-5-ylmethyl)-N-[2-[3-fluoro-4-[(1-methylpiperidin-3-yl)methoxy]anilino]pyrimidin-4-yl]carbamate.

Molecular Properties

Compound Name(2,4,6-trimethylphenyl) N-(1,3-benzodioxol-5-ylmethyl)-N-[2-[3-fluoro-4-[(1-methylpiperidin-3-yl)methoxy]anilino]pyrimidin-4-yl]carbamate
PubChem CID69068498
Molecular FormulaC35H38FN5O5
Molecular Weight627.72 g/mol
Exact Mass627.29
IUPAC Name(2,4,6-trimethylphenyl) N-(1,3-benzodioxol-5-ylmethyl)-N-[2-[3-fluoro-4-[(1-methylpiperidin-3-yl)methoxy]anilino]pyrimidin-4-yl]carbamate
SMILESCc1cc(C)c(OC(=O)N(Cc2ccc3c(c2)OCO3)c2ccnc(Nc3ccc(OCC4CCCN(C)C4)c(F)c3)n2)c(C)c1
InChIInChI=1S/C35H38FN5O5/c1-22-14-23(2)33(24(3)15-22)46-35(42)41(19-25-7-9-30-31(16-25)45-21-44-30)32-11-12-37-34(39-32)38-27-8-10-29(28(36)17-27)43-20-26-6-5-13-40(4)18-26/h7-12,14-17,26H,5-6,13,18-21H2,1-4H3,(H,37,38,39)
InChIKeyUSFVTKSHDQCDPD-UHFFFAOYSA-N
XLogP6.94
TPSA98.28 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500627.72
LogP ≤ 56.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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

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Frequently Asked Questions

What is the IUPAC name of (2,4,6-trimethylphenyl) N-(1,3-benzodioxol-5-ylmethyl)-N-[2-[3-fluoro-4-[(1-methylpiperidin-3-yl)methoxy]anilino]pyrimidin-4-yl]carbamate?
The IUPAC name of (2,4,6-trimethylphenyl) N-(1,3-benzodioxol-5-ylmethyl)-N-[2-[3-fluoro-4-[(1-methylpiperidin-3-yl)methoxy]anilino]pyrimidin-4-yl]carbamate (CID 69068498) is (2,4,6-trimethylphenyl) N-(1,3-benzodioxol-5-ylmethyl)-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-(1,3-benzodioxol-5-ylmethyl)-N-[2-[3-fluoro-4-[(1-methylpiperidin-3-yl)methoxy]anilino]pyrimidin-4-yl]carbamate?
The canonical SMILES for (2,4,6-trimethylphenyl) N-(1,3-benzodioxol-5-ylmethyl)-N-[2-[3-fluoro-4-[(1-methylpiperidin-3-yl)methoxy]anilino]pyrimidin-4-yl]carbamate is Cc1cc(C)c(OC(=O)N(Cc2ccc3c(c2)OCO3)c2ccnc(Nc3ccc(OCC4CCCN(C)C4)c(F)c3)n2)c(C)c1.
What is the InChIKey of (2,4,6-trimethylphenyl) N-(1,3-benzodioxol-5-ylmethyl)-N-[2-[3-fluoro-4-[(1-methylpiperidin-3-yl)methoxy]anilino]pyrimidin-4-yl]carbamate?
The InChIKey is USFVTKSHDQCDPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H38FN5O5/c1-22-14-23(2)33(24(3)15-22)46-35(42)41(19-25-7-9-30-31(16-25)45-21-44-30)32-11-12-37-34(39-32)38-27-8-10-29(28(36)17-27)43-20-26-6-5-13-40(4)18-26/h7-12,14-17,26H,5-6,13,18-21H2,1-4H3,(H,37,38,39).
What are the key properties of (2,4,6-trimethylphenyl) N-(1,3-benzodioxol-5-ylmethyl)-N-[2-[3-fluoro-4-[(1-methylpiperidin-3-yl)methoxy]anilino]pyrimidin-4-yl]carbamate?
(2,4,6-trimethylphenyl) N-(1,3-benzodioxol-5-ylmethyl)-N-[2-[3-fluoro-4-[(1-methylpiperidin-3-yl)methoxy]anilino]pyrimidin-4-yl]carbamate has a molecular weight of 627.72 g/mol, XLogP of 6.94, 9 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-(1,3-benzodioxol-5-ylmethyl)-N-[2-[3-fluoro-4-[(1-methylpiperidin-3-yl)methoxy]anilino]pyrimidin-4-yl]carbamate is sourced from PubChem (CID 69068498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).