N-cyclopropyl-4-[4-[4-[[5-[2-(3-fluoroanilino)-2-oxoethyl]-1H-pyrazol-3-yl]amino]quinazolin-7-yl]benzoyl]piperazine-1-carboxamide

C34H32FN9O3 — CID 58293226

About N-cyclopropyl-4-[4-[4-[[5-[2-(3-fluoroanilino)-2-oxoethyl]-1H-pyrazol-3-yl]amino]quinazolin-7-yl]benzoyl]piperazine-1-carboxamide

N-cyclopropyl-4-[4-[4-[[5-[2-(3-fluoroanilino)-2-oxoethyl]-1H-pyrazol-3-yl]amino]quinazolin-7-yl]benzoyl]piperazine-1-carboxamide (PubChem CID 58293226) has the molecular formula C34H32FN9O3 and a molecular weight of 633.69 g/mol. Its IUPAC name is N-cyclopropyl-4-[4-[4-[[5-[2-(3-fluoroanilino)-2-oxoethyl]-1H-pyrazol-3-yl]amino]quinazolin-7-yl]benzoyl]piperazine-1-carboxamide.

Molecular Properties

• Compound Name: N-cyclopropyl-4-[4-[4-[[5-[2-(3-fluoroanilino)-2-oxoethyl]-1H-pyrazol-3-yl]amino]quinazolin-7-yl]benzoyl]piperazine-1-carboxamide
• PubChem CID: 58293226
• Molecular Formula: C34H32FN9O3
• Molecular Weight: 633.69 g/mol
• Exact Mass: 633.26
• IUPAC Name: N-cyclopropyl-4-[4-[4-[[5-[2-(3-fluoroanilino)-2-oxoethyl]-1H-pyrazol-3-yl]amino]quinazolin-7-yl]benzoyl]piperazine-1-carboxamide
• SMILES: O=C(Cc1cc(Nc2ncnc3cc(-c4ccc(C(=O)N5CCN(C(=O)NC6CC6)CC5)cc4)ccc23)n[nH]1)Nc1cccc(F)c1
• InChI: InChI=1S/C34H32FN9O3/c35-24-2-1-3-26(17-24)38-31(45)19-27-18-30(42-41-27)40-32-28-11-8-23(16-29(28)36-20-37-32)21-4-6-22(7-5-21)33(46)43-12-14-44(15-13-43)34(47)39-25-9-10-25/h1-8,11,16-18,20,25H,9-10,12-15,19H2,(H,38,45)(H,39,47)(H2,36,37,40,41,42)
• InChIKey: CUFMIXBNFTXHFN-UHFFFAOYSA-N
• XLogP: 4.71
• TPSA: 148.24 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	633.69
LogP ≤ 5	4.71
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of N-cyclopropyl-4-[4-[4-[[5-[2-(3-fluoroanilino)-2-oxoethyl]-1H-pyrazol-3-yl]amino]quinazolin-7-yl]benzoyl]piperazine-1-carboxamide?

The IUPAC name of N-cyclopropyl-4-[4-[4-[[5-[2-(3-fluoroanilino)-2-oxoethyl]-1H-pyrazol-3-yl]amino]quinazolin-7-yl]benzoyl]piperazine-1-carboxamide (CID 58293226) is N-cyclopropyl-4-[4-[4-[[5-[2-(3-fluoroanilino)-2-oxoethyl]-1H-pyrazol-3-yl]amino]quinazolin-7-yl]benzoyl]piperazine-1-carboxamide.

What is the SMILES notation for N-cyclopropyl-4-[4-[4-[[5-[2-(3-fluoroanilino)-2-oxoethyl]-1H-pyrazol-3-yl]amino]quinazolin-7-yl]benzoyl]piperazine-1-carboxamide?

The canonical SMILES for N-cyclopropyl-4-[4-[4-[[5-[2-(3-fluoroanilino)-2-oxoethyl]-1H-pyrazol-3-yl]amino]quinazolin-7-yl]benzoyl]piperazine-1-carboxamide is O=C(Cc1cc(Nc2ncnc3cc(-c4ccc(C(=O)N5CCN(C(=O)NC6CC6)CC5)cc4)ccc23)n[nH]1)Nc1cccc(F)c1.

What is the InChIKey of N-cyclopropyl-4-[4-[4-[[5-[2-(3-fluoroanilino)-2-oxoethyl]-1H-pyrazol-3-yl]amino]quinazolin-7-yl]benzoyl]piperazine-1-carboxamide?

The InChIKey is CUFMIXBNFTXHFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H32FN9O3/c35-24-2-1-3-26(17-24)38-31(45)19-27-18-30(42-41-27)40-32-28-11-8-23(16-29(28)36-20-37-32)21-4-6-22(7-5-21)33(46)43-12-14-44(15-13-43)34(47)39-25-9-10-25/h1-8,11,16-18,20,25H,9-10,12-15,19H2,(H,38,45)(H,39,47)(H2,36,37,40,41,42).

What are the key properties of N-cyclopropyl-4-[4-[4-[[5-[2-(3-fluoroanilino)-2-oxoethyl]-1H-pyrazol-3-yl]amino]quinazolin-7-yl]benzoyl]piperazine-1-carboxamide?

N-cyclopropyl-4-[4-[4-[[5-[2-(3-fluoroanilino)-2-oxoethyl]-1H-pyrazol-3-yl]amino]quinazolin-7-yl]benzoyl]piperazine-1-carboxamide has a molecular weight of 633.69 g/mol, XLogP of 4.71, 8 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-cyclopropyl-4-[4-[4-[[5-[2-(3-fluoroanilino)-2-oxoethyl]-1H-pyrazol-3-yl]amino]quinazolin-7-yl]benzoyl]piperazine-1-carboxamide is sourced from PubChem (CID 58293226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).