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

C37H42FN5O5 — CID 91425075

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

(2-methyl-6-prop-2-enylphenyl) N-[(2,5-dimethoxyphenyl)methyl]-N-[2-[3-fluoro-4-[(1-methylpiperidin-3-yl)methoxy]anilino]pyrimidin-4-yl]carbamate (PubChem CID 91425075) has the molecular formula C37H42FN5O5 and a molecular weight of 655.77 g/mol. Its IUPAC name is (2-methyl-6-prop-2-enylphenyl) N-[(2,5-dimethoxyphenyl)methyl]-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-[(2,5-dimethoxyphenyl)methyl]-N-[2-[3-fluoro-4-[(1-methylpiperidin-3-yl)methoxy]anilino]pyrimidin-4-yl]carbamate
• PubChem CID: 91425075
• Molecular Formula: C37H42FN5O5
• Molecular Weight: 655.77 g/mol
• Exact Mass: 655.32
• IUPAC Name: (2-methyl-6-prop-2-enylphenyl) N-[(2,5-dimethoxyphenyl)methyl]-N-[2-[3-fluoro-4-[(1-methylpiperidin-3-yl)methoxy]anilino]pyrimidin-4-yl]carbamate
• SMILES: C=CCc1cccc(C)c1OC(=O)N(Cc1cc(OC)ccc1OC)c1ccnc(Nc2ccc(OCC3CCCN(C)C3)c(F)c2)n1
• InChI: InChI=1S/C37H42FN5O5/c1-6-9-27-12-7-10-25(2)35(27)48-37(44)43(23-28-20-30(45-4)14-16-32(28)46-5)34-17-18-39-36(41-34)40-29-13-15-33(31(38)21-29)47-24-26-11-8-19-42(3)22-26/h6-7,10,12-18,20-21,26H,1,8-9,11,19,22-24H2,2-5H3,(H,39,40,41)
• InChIKey: CLGQDCRSLIUNBH-UHFFFAOYSA-N
• XLogP: 7.34
• TPSA: 98.28 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 13
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	655.77
LogP ≤ 5	7.34
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2-methyl-6-prop-2-enylphenyl) N-[(2,5-dimethoxyphenyl)methyl]-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-[(2,5-dimethoxyphenyl)methyl]-N-[2-[3-fluoro-4-[(1-methylpiperidin-3-yl)methoxy]anilino]pyrimidin-4-yl]carbamate (CID 91425075) is (2-methyl-6-prop-2-enylphenyl) N-[(2,5-dimethoxyphenyl)methyl]-N-[2-[3-fluoro-4-[(1-methylpiperidin-3-yl)methoxy]anilino]pyrimidin-4-yl]carbamate.

What is the SMILES notation for (2-methyl-6-prop-2-enylphenyl) N-[(2,5-dimethoxyphenyl)methyl]-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-[(2,5-dimethoxyphenyl)methyl]-N-[2-[3-fluoro-4-[(1-methylpiperidin-3-yl)methoxy]anilino]pyrimidin-4-yl]carbamate is C=CCc1cccc(C)c1OC(=O)N(Cc1cc(OC)ccc1OC)c1ccnc(Nc2ccc(OCC3CCCN(C)C3)c(F)c2)n1.

What is the InChIKey of (2-methyl-6-prop-2-enylphenyl) N-[(2,5-dimethoxyphenyl)methyl]-N-[2-[3-fluoro-4-[(1-methylpiperidin-3-yl)methoxy]anilino]pyrimidin-4-yl]carbamate?

The InChIKey is CLGQDCRSLIUNBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H42FN5O5/c1-6-9-27-12-7-10-25(2)35(27)48-37(44)43(23-28-20-30(45-4)14-16-32(28)46-5)34-17-18-39-36(41-34)40-29-13-15-33(31(38)21-29)47-24-26-11-8-19-42(3)22-26/h6-7,10,12-18,20-21,26H,1,8-9,11,19,22-24H2,2-5H3,(H,39,40,41).

What are the key properties of (2-methyl-6-prop-2-enylphenyl) N-[(2,5-dimethoxyphenyl)methyl]-N-[2-[3-fluoro-4-[(1-methylpiperidin-3-yl)methoxy]anilino]pyrimidin-4-yl]carbamate?

(2-methyl-6-prop-2-enylphenyl) N-[(2,5-dimethoxyphenyl)methyl]-N-[2-[3-fluoro-4-[(1-methylpiperidin-3-yl)methoxy]anilino]pyrimidin-4-yl]carbamate has a molecular weight of 655.77 g/mol, XLogP of 7.34, 13 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-[(2,5-dimethoxyphenyl)methyl]-N-[2-[3-fluoro-4-[(1-methylpiperidin-3-yl)methoxy]anilino]pyrimidin-4-yl]carbamate is sourced from PubChem (CID 91425075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).