N-(2,3-difluorophenyl)-2-[4-[[7-[2-[(3S)-3-(hydroxymethyl)-4-methylpiperazin-1-yl]ethoxy]quinazolin-4-yl]amino]pyrazol-1-yl]acetamide

C27H30F2N8O3 — CID 67260018

About N-(2,3-difluorophenyl)-2-[4-[[7-[2-[(3S)-3-(hydroxymethyl)-4-methylpiperazin-1-yl]ethoxy]quinazolin-4-yl]amino]pyrazol-1-yl]acetamide

N-(2,3-difluorophenyl)-2-[4-[[7-[2-[(3S)-3-(hydroxymethyl)-4-methylpiperazin-1-yl]ethoxy]quinazolin-4-yl]amino]pyrazol-1-yl]acetamide (PubChem CID 67260018) has the molecular formula C27H30F2N8O3 and a molecular weight of 552.59 g/mol. Its IUPAC name is N-(2,3-difluorophenyl)-2-[4-[[7-[2-[(3S)-3-(hydroxymethyl)-4-methylpiperazin-1-yl]ethoxy]quinazolin-4-yl]amino]pyrazol-1-yl]acetamide.

Molecular Properties

• Compound Name: N-(2,3-difluorophenyl)-2-[4-[[7-[2-[(3S)-3-(hydroxymethyl)-4-methylpiperazin-1-yl]ethoxy]quinazolin-4-yl]amino]pyrazol-1-yl]acetamide
• PubChem CID: 67260018
• Molecular Formula: C27H30F2N8O3
• Molecular Weight: 552.59 g/mol
• Exact Mass: 552.24
• IUPAC Name: N-(2,3-difluorophenyl)-2-[4-[[7-[2-[(3S)-3-(hydroxymethyl)-4-methylpiperazin-1-yl]ethoxy]quinazolin-4-yl]amino]pyrazol-1-yl]acetamide
• SMILES: CN1CCN(CCOc2ccc3c(Nc4cnn(CC(=O)Nc5cccc(F)c5F)c4)ncnc3c2)C[C@H]1CO
• InChI: InChI=1S/C27H30F2N8O3/c1-35-7-8-36(14-19(35)16-38)9-10-40-20-5-6-21-24(11-20)30-17-31-27(21)33-18-12-32-37(13-18)15-25(39)34-23-4-2-3-22(28)26(23)29/h2-6,11-13,17,19,38H,7-10,14-16H2,1H3,(H,34,39)(H,30,31,33)/t19-/m0/s1
• InChIKey: SURKOVWLTSFNFP-IBGZPJMESA-N
• XLogP: 2.47
• TPSA: 120.67 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 10
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	552.59
LogP ≤ 5	2.47
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of N-(2,3-difluorophenyl)-2-[4-[[7-[2-[(3S)-3-(hydroxymethyl)-4-methylpiperazin-1-yl]ethoxy]quinazolin-4-yl]amino]pyrazol-1-yl]acetamide?

The IUPAC name of N-(2,3-difluorophenyl)-2-[4-[[7-[2-[(3S)-3-(hydroxymethyl)-4-methylpiperazin-1-yl]ethoxy]quinazolin-4-yl]amino]pyrazol-1-yl]acetamide (CID 67260018) is N-(2,3-difluorophenyl)-2-[4-[[7-[2-[(3S)-3-(hydroxymethyl)-4-methylpiperazin-1-yl]ethoxy]quinazolin-4-yl]amino]pyrazol-1-yl]acetamide.

What is the SMILES notation for N-(2,3-difluorophenyl)-2-[4-[[7-[2-[(3S)-3-(hydroxymethyl)-4-methylpiperazin-1-yl]ethoxy]quinazolin-4-yl]amino]pyrazol-1-yl]acetamide?

The canonical SMILES for N-(2,3-difluorophenyl)-2-[4-[[7-[2-[(3S)-3-(hydroxymethyl)-4-methylpiperazin-1-yl]ethoxy]quinazolin-4-yl]amino]pyrazol-1-yl]acetamide is CN1CCN(CCOc2ccc3c(Nc4cnn(CC(=O)Nc5cccc(F)c5F)c4)ncnc3c2)C[C@H]1CO.

What is the InChIKey of N-(2,3-difluorophenyl)-2-[4-[[7-[2-[(3S)-3-(hydroxymethyl)-4-methylpiperazin-1-yl]ethoxy]quinazolin-4-yl]amino]pyrazol-1-yl]acetamide?

The InChIKey is SURKOVWLTSFNFP-IBGZPJMESA-N. The full InChI is InChI=1S/C27H30F2N8O3/c1-35-7-8-36(14-19(35)16-38)9-10-40-20-5-6-21-24(11-20)30-17-31-27(21)33-18-12-32-37(13-18)15-25(39)34-23-4-2-3-22(28)26(23)29/h2-6,11-13,17,19,38H,7-10,14-16H2,1H3,(H,34,39)(H,30,31,33)/t19-/m0/s1.

What are the key properties of N-(2,3-difluorophenyl)-2-[4-[[7-[2-[(3S)-3-(hydroxymethyl)-4-methylpiperazin-1-yl]ethoxy]quinazolin-4-yl]amino]pyrazol-1-yl]acetamide?

N-(2,3-difluorophenyl)-2-[4-[[7-[2-[(3S)-3-(hydroxymethyl)-4-methylpiperazin-1-yl]ethoxy]quinazolin-4-yl]amino]pyrazol-1-yl]acetamide has a molecular weight of 552.59 g/mol, XLogP of 2.47, 10 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for N-(2,3-difluorophenyl)-2-[4-[[7-[2-[(3S)-3-(hydroxymethyl)-4-methylpiperazin-1-yl]ethoxy]quinazolin-4-yl]amino]pyrazol-1-yl]acetamide is sourced from PubChem (CID 67260018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).