(2,4,6-trimethylphenyl) N-[2-[4-(3,4-dimethylpiperazin-1-yl)-3-fluoroanilino]pyrimidin-4-yl]-N-[[3-(pyrazol-1-ylmethyl)phenyl]methyl]carbamate

C37H41FN8O2 — CID 69061133

About (2,4,6-trimethylphenyl) N-[2-[4-(3,4-dimethylpiperazin-1-yl)-3-fluoroanilino]pyrimidin-4-yl]-N-[[3-(pyrazol-1-ylmethyl)phenyl]methyl]carbamate

(2,4,6-trimethylphenyl) N-[2-[4-(3,4-dimethylpiperazin-1-yl)-3-fluoroanilino]pyrimidin-4-yl]-N-[[3-(pyrazol-1-ylmethyl)phenyl]methyl]carbamate (PubChem CID 69061133) has the molecular formula C37H41FN8O2 and a molecular weight of 648.79 g/mol. Its IUPAC name is (2,4,6-trimethylphenyl) N-[2-[4-(3,4-dimethylpiperazin-1-yl)-3-fluoroanilino]pyrimidin-4-yl]-N-[[3-(pyrazol-1-ylmethyl)phenyl]methyl]carbamate.

Molecular Properties

• Compound Name: (2,4,6-trimethylphenyl) N-[2-[4-(3,4-dimethylpiperazin-1-yl)-3-fluoroanilino]pyrimidin-4-yl]-N-[[3-(pyrazol-1-ylmethyl)phenyl]methyl]carbamate
• PubChem CID: 69061133
• Molecular Formula: C37H41FN8O2
• Molecular Weight: 648.79 g/mol
• Exact Mass: 648.33
• IUPAC Name: (2,4,6-trimethylphenyl) N-[2-[4-(3,4-dimethylpiperazin-1-yl)-3-fluoroanilino]pyrimidin-4-yl]-N-[[3-(pyrazol-1-ylmethyl)phenyl]methyl]carbamate
• SMILES: Cc1cc(C)c(OC(=O)N(Cc2cccc(Cn3cccn3)c2)c2ccnc(Nc3ccc(N4CCN(C)C(C)C4)c(F)c3)n2)c(C)c1
• InChI: InChI=1S/C37H41FN8O2/c1-25-18-26(2)35(27(3)19-25)48-37(47)46(24-30-9-6-8-29(20-30)23-45-15-7-13-40-45)34-12-14-39-36(42-34)41-31-10-11-33(32(38)21-31)44-17-16-43(5)28(4)22-44/h6-15,18-21,28H,16-17,22-24H2,1-5H3,(H,39,41,42)
• InChIKey: KSEHGBILXNIQED-UHFFFAOYSA-N
• XLogP: 6.88
• TPSA: 91.65 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	648.79
LogP ≤ 5	6.88
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2,4,6-trimethylphenyl) N-[2-[4-(3,4-dimethylpiperazin-1-yl)-3-fluoroanilino]pyrimidin-4-yl]-N-[[3-(pyrazol-1-ylmethyl)phenyl]methyl]carbamate?

The IUPAC name of (2,4,6-trimethylphenyl) N-[2-[4-(3,4-dimethylpiperazin-1-yl)-3-fluoroanilino]pyrimidin-4-yl]-N-[[3-(pyrazol-1-ylmethyl)phenyl]methyl]carbamate (CID 69061133) is (2,4,6-trimethylphenyl) N-[2-[4-(3,4-dimethylpiperazin-1-yl)-3-fluoroanilino]pyrimidin-4-yl]-N-[[3-(pyrazol-1-ylmethyl)phenyl]methyl]carbamate.

What is the SMILES notation for (2,4,6-trimethylphenyl) N-[2-[4-(3,4-dimethylpiperazin-1-yl)-3-fluoroanilino]pyrimidin-4-yl]-N-[[3-(pyrazol-1-ylmethyl)phenyl]methyl]carbamate?

The canonical SMILES for (2,4,6-trimethylphenyl) N-[2-[4-(3,4-dimethylpiperazin-1-yl)-3-fluoroanilino]pyrimidin-4-yl]-N-[[3-(pyrazol-1-ylmethyl)phenyl]methyl]carbamate is Cc1cc(C)c(OC(=O)N(Cc2cccc(Cn3cccn3)c2)c2ccnc(Nc3ccc(N4CCN(C)C(C)C4)c(F)c3)n2)c(C)c1.

What is the InChIKey of (2,4,6-trimethylphenyl) N-[2-[4-(3,4-dimethylpiperazin-1-yl)-3-fluoroanilino]pyrimidin-4-yl]-N-[[3-(pyrazol-1-ylmethyl)phenyl]methyl]carbamate?

The InChIKey is KSEHGBILXNIQED-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H41FN8O2/c1-25-18-26(2)35(27(3)19-25)48-37(47)46(24-30-9-6-8-29(20-30)23-45-15-7-13-40-45)34-12-14-39-36(42-34)41-31-10-11-33(32(38)21-31)44-17-16-43(5)28(4)22-44/h6-15,18-21,28H,16-17,22-24H2,1-5H3,(H,39,41,42).

What are the key properties of (2,4,6-trimethylphenyl) N-[2-[4-(3,4-dimethylpiperazin-1-yl)-3-fluoroanilino]pyrimidin-4-yl]-N-[[3-(pyrazol-1-ylmethyl)phenyl]methyl]carbamate?

(2,4,6-trimethylphenyl) N-[2-[4-(3,4-dimethylpiperazin-1-yl)-3-fluoroanilino]pyrimidin-4-yl]-N-[[3-(pyrazol-1-ylmethyl)phenyl]methyl]carbamate has a molecular weight of 648.79 g/mol, XLogP of 6.88, 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-[2-[4-(3,4-dimethylpiperazin-1-yl)-3-fluoroanilino]pyrimidin-4-yl]-N-[[3-(pyrazol-1-ylmethyl)phenyl]methyl]carbamate is sourced from PubChem (CID 69061133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).