3-(2-fluoroprop-2-enoylamino)-N-[3-[[[5-[1-(2-hydroxyethyl)piperidin-3-yl]oxy-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]phenyl]benzamide

C33H38FN7O4 — CID 170358253

About 3-(2-fluoroprop-2-enoylamino)-N-[3-[[[5-[1-(2-hydroxyethyl)piperidin-3-yl]oxy-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]phenyl]benzamide

3-(2-fluoroprop-2-enoylamino)-N-[3-[[[5-[1-(2-hydroxyethyl)piperidin-3-yl]oxy-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]phenyl]benzamide (PubChem CID 170358253) has the molecular formula C33H38FN7O4 and a molecular weight of 615.71 g/mol. Its IUPAC name is 3-(2-fluoroprop-2-enoylamino)-N-[3-[[[5-[1-(2-hydroxyethyl)piperidin-3-yl]oxy-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]phenyl]benzamide.

Molecular Properties

• Compound Name: 3-(2-fluoroprop-2-enoylamino)-N-[3-[[[5-[1-(2-hydroxyethyl)piperidin-3-yl]oxy-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]phenyl]benzamide
• PubChem CID: 170358253
• Molecular Formula: C33H38FN7O4
• Molecular Weight: 615.71 g/mol
• Exact Mass: 615.30
• IUPAC Name: 3-(2-fluoroprop-2-enoylamino)-N-[3-[[[5-[1-(2-hydroxyethyl)piperidin-3-yl]oxy-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]phenyl]benzamide
• SMILES: C=C(F)C(=O)Nc1cccc(C(=O)Nc2cccc(CNc3cc(OC4CCCN(CCO)C4)nc4c(C(C)C)cnn34)c2)c1
• InChI: InChI=1S/C33H38FN7O4/c1-21(2)28-19-36-41-29(17-30(39-31(28)41)45-27-11-6-12-40(20-27)13-14-42)35-18-23-7-4-9-25(15-23)38-33(44)24-8-5-10-26(16-24)37-32(43)22(3)34/h4-5,7-10,15-17,19,21,27,35,42H,3,6,11-14,18,20H2,1-2H3,(H,37,43)(H,38,44)
• InChIKey: LBVDUVGITLPGOI-UHFFFAOYSA-N
• XLogP: 4.97
• TPSA: 133.12 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 12
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	615.71
LogP ≤ 5	4.97
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-(2-fluoroprop-2-enoylamino)-N-[3-[[[5-[1-(2-hydroxyethyl)piperidin-3-yl]oxy-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]phenyl]benzamide?

The IUPAC name of 3-(2-fluoroprop-2-enoylamino)-N-[3-[[[5-[1-(2-hydroxyethyl)piperidin-3-yl]oxy-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]phenyl]benzamide (CID 170358253) is 3-(2-fluoroprop-2-enoylamino)-N-[3-[[[5-[1-(2-hydroxyethyl)piperidin-3-yl]oxy-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]phenyl]benzamide.

What is the SMILES notation for 3-(2-fluoroprop-2-enoylamino)-N-[3-[[[5-[1-(2-hydroxyethyl)piperidin-3-yl]oxy-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]phenyl]benzamide?

The canonical SMILES for 3-(2-fluoroprop-2-enoylamino)-N-[3-[[[5-[1-(2-hydroxyethyl)piperidin-3-yl]oxy-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]phenyl]benzamide is C=C(F)C(=O)Nc1cccc(C(=O)Nc2cccc(CNc3cc(OC4CCCN(CCO)C4)nc4c(C(C)C)cnn34)c2)c1.

What is the InChIKey of 3-(2-fluoroprop-2-enoylamino)-N-[3-[[[5-[1-(2-hydroxyethyl)piperidin-3-yl]oxy-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]phenyl]benzamide?

The InChIKey is LBVDUVGITLPGOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H38FN7O4/c1-21(2)28-19-36-41-29(17-30(39-31(28)41)45-27-11-6-12-40(20-27)13-14-42)35-18-23-7-4-9-25(15-23)38-33(44)24-8-5-10-26(16-24)37-32(43)22(3)34/h4-5,7-10,15-17,19,21,27,35,42H,3,6,11-14,18,20H2,1-2H3,(H,37,43)(H,38,44).

What are the key properties of 3-(2-fluoroprop-2-enoylamino)-N-[3-[[[5-[1-(2-hydroxyethyl)piperidin-3-yl]oxy-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]phenyl]benzamide?

3-(2-fluoroprop-2-enoylamino)-N-[3-[[[5-[1-(2-hydroxyethyl)piperidin-3-yl]oxy-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]phenyl]benzamide has a molecular weight of 615.71 g/mol, XLogP of 4.97, 12 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(2-fluoroprop-2-enoylamino)-N-[3-[[[5-[1-(2-hydroxyethyl)piperidin-3-yl]oxy-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]phenyl]benzamide is sourced from PubChem (CID 170358253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).