1-[2-(3-fluoroanilino)-2-oxoethyl]-4-[[7-[3-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]propoxy]-6-methoxyquinazolin-4-yl]amino]pyrazole-3-carboxamide

C29H33FN8O5 — CID 68640205

About 1-[2-(3-fluoroanilino)-2-oxoethyl]-4-[[7-[3-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]propoxy]-6-methoxyquinazolin-4-yl]amino]pyrazole-3-carboxamide

1-[2-(3-fluoroanilino)-2-oxoethyl]-4-[[7-[3-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]propoxy]-6-methoxyquinazolin-4-yl]amino]pyrazole-3-carboxamide (PubChem CID 68640205) has the molecular formula C29H33FN8O5 and a molecular weight of 592.63 g/mol. Its IUPAC name is 1-[2-(3-fluoroanilino)-2-oxoethyl]-4-[[7-[3-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]propoxy]-6-methoxyquinazolin-4-yl]amino]pyrazole-3-carboxamide.

Molecular Properties

• Compound Name: 1-[2-(3-fluoroanilino)-2-oxoethyl]-4-[[7-[3-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]propoxy]-6-methoxyquinazolin-4-yl]amino]pyrazole-3-carboxamide
• PubChem CID: 68640205
• Molecular Formula: C29H33FN8O5
• Molecular Weight: 592.63 g/mol
• Exact Mass: 592.26
• IUPAC Name: 1-[2-(3-fluoroanilino)-2-oxoethyl]-4-[[7-[3-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]propoxy]-6-methoxyquinazolin-4-yl]amino]pyrazole-3-carboxamide
• SMILES: COc1cc2c(Nc3cn(CC(=O)Nc4cccc(F)c4)nc3C(N)=O)ncnc2cc1OCCCN1CCC[C@H]1CO
• InChI: InChI=1S/C29H33FN8O5/c1-42-24-12-21-22(13-25(24)43-10-4-9-37-8-3-7-20(37)16-39)32-17-33-29(21)35-23-14-38(36-27(23)28(31)41)15-26(40)34-19-6-2-5-18(30)11-19/h2,5-6,11-14,17,20,39H,3-4,7-10,15-16H2,1H3,(H2,31,41)(H,34,40)(H,32,33,35)/t20-/m0/s1
• InChIKey: MUYATGHTCZHQSF-FQEVSTJZSA-N
• XLogP: 2.68
• TPSA: 169.75 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 11
• Rotatable Bonds: 13
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	592.63
LogP ≤ 5	2.68
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[2-(3-fluoroanilino)-2-oxoethyl]-4-[[7-[3-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]propoxy]-6-methoxyquinazolin-4-yl]amino]pyrazole-3-carboxamide?

The IUPAC name of 1-[2-(3-fluoroanilino)-2-oxoethyl]-4-[[7-[3-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]propoxy]-6-methoxyquinazolin-4-yl]amino]pyrazole-3-carboxamide (CID 68640205) is 1-[2-(3-fluoroanilino)-2-oxoethyl]-4-[[7-[3-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]propoxy]-6-methoxyquinazolin-4-yl]amino]pyrazole-3-carboxamide.

What is the SMILES notation for 1-[2-(3-fluoroanilino)-2-oxoethyl]-4-[[7-[3-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]propoxy]-6-methoxyquinazolin-4-yl]amino]pyrazole-3-carboxamide?

The canonical SMILES for 1-[2-(3-fluoroanilino)-2-oxoethyl]-4-[[7-[3-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]propoxy]-6-methoxyquinazolin-4-yl]amino]pyrazole-3-carboxamide is COc1cc2c(Nc3cn(CC(=O)Nc4cccc(F)c4)nc3C(N)=O)ncnc2cc1OCCCN1CCC[C@H]1CO.

What is the InChIKey of 1-[2-(3-fluoroanilino)-2-oxoethyl]-4-[[7-[3-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]propoxy]-6-methoxyquinazolin-4-yl]amino]pyrazole-3-carboxamide?

The InChIKey is MUYATGHTCZHQSF-FQEVSTJZSA-N. The full InChI is InChI=1S/C29H33FN8O5/c1-42-24-12-21-22(13-25(24)43-10-4-9-37-8-3-7-20(37)16-39)32-17-33-29(21)35-23-14-38(36-27(23)28(31)41)15-26(40)34-19-6-2-5-18(30)11-19/h2,5-6,11-14,17,20,39H,3-4,7-10,15-16H2,1H3,(H2,31,41)(H,34,40)(H,32,33,35)/t20-/m0/s1.

What are the key properties of 1-[2-(3-fluoroanilino)-2-oxoethyl]-4-[[7-[3-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]propoxy]-6-methoxyquinazolin-4-yl]amino]pyrazole-3-carboxamide?

1-[2-(3-fluoroanilino)-2-oxoethyl]-4-[[7-[3-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]propoxy]-6-methoxyquinazolin-4-yl]amino]pyrazole-3-carboxamide has a molecular weight of 592.63 g/mol, XLogP of 2.68, 13 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-(3-fluoroanilino)-2-oxoethyl]-4-[[7-[3-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]propoxy]-6-methoxyquinazolin-4-yl]amino]pyrazole-3-carboxamide is sourced from PubChem (CID 68640205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).