(2-propan-2-ylphenyl) N-[2-[4-[3-(dimethylamino)propoxy]-3-fluoroanilino]pyrimidin-4-yl]-N-(2,6-dimethylphenyl)carbamate

C33H38FN5O3 — CID 11398973

About (2-propan-2-ylphenyl) N-[2-[4-[3-(dimethylamino)propoxy]-3-fluoroanilino]pyrimidin-4-yl]-N-(2,6-dimethylphenyl)carbamate

(2-propan-2-ylphenyl) N-[2-[4-[3-(dimethylamino)propoxy]-3-fluoroanilino]pyrimidin-4-yl]-N-(2,6-dimethylphenyl)carbamate (PubChem CID 11398973) has the molecular formula C33H38FN5O3 and a molecular weight of 571.70 g/mol. Its IUPAC name is (2-propan-2-ylphenyl) N-[2-[4-[3-(dimethylamino)propoxy]-3-fluoroanilino]pyrimidin-4-yl]-N-(2,6-dimethylphenyl)carbamate.

Molecular Properties

• Compound Name: (2-propan-2-ylphenyl) N-[2-[4-[3-(dimethylamino)propoxy]-3-fluoroanilino]pyrimidin-4-yl]-N-(2,6-dimethylphenyl)carbamate
• PubChem CID: 11398973
• Molecular Formula: C33H38FN5O3
• Molecular Weight: 571.70 g/mol
• Exact Mass: 571.30
• IUPAC Name: (2-propan-2-ylphenyl) N-[2-[4-[3-(dimethylamino)propoxy]-3-fluoroanilino]pyrimidin-4-yl]-N-(2,6-dimethylphenyl)carbamate
• SMILES: Cc1cccc(C)c1N(C(=O)Oc1ccccc1C(C)C)c1ccnc(Nc2ccc(OCCCN(C)C)c(F)c2)n1
• InChI: InChI=1S/C33H38FN5O3/c1-22(2)26-13-7-8-14-28(26)42-33(40)39(31-23(3)11-9-12-24(31)4)30-17-18-35-32(37-30)36-25-15-16-29(27(34)21-25)41-20-10-19-38(5)6/h7-9,11-18,21-22H,10,19-20H2,1-6H3,(H,35,36,37)
• InChIKey: STHGENQTVOHASF-UHFFFAOYSA-N
• XLogP: 7.77
• TPSA: 79.82 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	571.70
LogP ≤ 5	7.77
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2-propan-2-ylphenyl) N-[2-[4-[3-(dimethylamino)propoxy]-3-fluoroanilino]pyrimidin-4-yl]-N-(2,6-dimethylphenyl)carbamate?

The IUPAC name of (2-propan-2-ylphenyl) N-[2-[4-[3-(dimethylamino)propoxy]-3-fluoroanilino]pyrimidin-4-yl]-N-(2,6-dimethylphenyl)carbamate (CID 11398973) is (2-propan-2-ylphenyl) N-[2-[4-[3-(dimethylamino)propoxy]-3-fluoroanilino]pyrimidin-4-yl]-N-(2,6-dimethylphenyl)carbamate.

What is the SMILES notation for (2-propan-2-ylphenyl) N-[2-[4-[3-(dimethylamino)propoxy]-3-fluoroanilino]pyrimidin-4-yl]-N-(2,6-dimethylphenyl)carbamate?

The canonical SMILES for (2-propan-2-ylphenyl) N-[2-[4-[3-(dimethylamino)propoxy]-3-fluoroanilino]pyrimidin-4-yl]-N-(2,6-dimethylphenyl)carbamate is Cc1cccc(C)c1N(C(=O)Oc1ccccc1C(C)C)c1ccnc(Nc2ccc(OCCCN(C)C)c(F)c2)n1.

What is the InChIKey of (2-propan-2-ylphenyl) N-[2-[4-[3-(dimethylamino)propoxy]-3-fluoroanilino]pyrimidin-4-yl]-N-(2,6-dimethylphenyl)carbamate?

The InChIKey is STHGENQTVOHASF-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H38FN5O3/c1-22(2)26-13-7-8-14-28(26)42-33(40)39(31-23(3)11-9-12-24(31)4)30-17-18-35-32(37-30)36-25-15-16-29(27(34)21-25)41-20-10-19-38(5)6/h7-9,11-18,21-22H,10,19-20H2,1-6H3,(H,35,36,37).

What are the key properties of (2-propan-2-ylphenyl) N-[2-[4-[3-(dimethylamino)propoxy]-3-fluoroanilino]pyrimidin-4-yl]-N-(2,6-dimethylphenyl)carbamate?

(2-propan-2-ylphenyl) N-[2-[4-[3-(dimethylamino)propoxy]-3-fluoroanilino]pyrimidin-4-yl]-N-(2,6-dimethylphenyl)carbamate has a molecular weight of 571.70 g/mol, XLogP of 7.77, 11 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2-propan-2-ylphenyl) N-[2-[4-[3-(dimethylamino)propoxy]-3-fluoroanilino]pyrimidin-4-yl]-N-(2,6-dimethylphenyl)carbamate is sourced from PubChem (CID 11398973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).