1-[4-[4-(5-methyl-1H-indazol-4-yl)-7-[[(2S)-1-methylpyrrolidin-2-yl]methyl]furo[2,3-f]quinazolin-9-yl]piperazin-1-yl]prop-2-en-1-one

C31H33N7O2 — CID 156697432

About 1-[4-[4-(5-methyl-1H-indazol-4-yl)-7-[[(2S)-1-methylpyrrolidin-2-yl]methyl]furo[2,3-f]quinazolin-9-yl]piperazin-1-yl]prop-2-en-1-one

1-[4-[4-(5-methyl-1H-indazol-4-yl)-7-[[(2S)-1-methylpyrrolidin-2-yl]methyl]furo[2,3-f]quinazolin-9-yl]piperazin-1-yl]prop-2-en-1-one (PubChem CID 156697432) has the molecular formula C31H33N7O2 and a molecular weight of 535.65 g/mol. Its IUPAC name is 1-[4-[4-(5-methyl-1H-indazol-4-yl)-7-[[(2S)-1-methylpyrrolidin-2-yl]methyl]furo[2,3-f]quinazolin-9-yl]piperazin-1-yl]prop-2-en-1-one.

Molecular Properties

• Compound Name: 1-[4-[4-(5-methyl-1H-indazol-4-yl)-7-[[(2S)-1-methylpyrrolidin-2-yl]methyl]furo[2,3-f]quinazolin-9-yl]piperazin-1-yl]prop-2-en-1-one
• PubChem CID: 156697432
• Molecular Formula: C31H33N7O2
• Molecular Weight: 535.65 g/mol
• Exact Mass: 535.27
• IUPAC Name: 1-[4-[4-(5-methyl-1H-indazol-4-yl)-7-[[(2S)-1-methylpyrrolidin-2-yl]methyl]furo[2,3-f]quinazolin-9-yl]piperazin-1-yl]prop-2-en-1-one
• SMILES: C=CC(=O)N1CCN(c2nc(C[C@@H]3CCCN3C)nc3cc(-c4c(C)ccc5[nH]ncc45)c4ccoc4c23)CC1
• InChI: InChI=1S/C31H33N7O2/c1-4-27(39)37-11-13-38(14-12-37)31-29-25(33-26(34-31)16-20-6-5-10-36(20)3)17-22(21-9-15-40-30(21)29)28-19(2)7-8-24-23(28)18-32-35-24/h4,7-9,15,17-18,20H,1,5-6,10-14,16H2,2-3H3,(H,32,35)/t20-/m0/s1
• InChIKey: JKVDUYDJUYWZHI-FQEVSTJZSA-N
• XLogP: 4.70
• TPSA: 94.39 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	535.65
LogP ≤ 5	4.70
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[4-[4-(5-methyl-1H-indazol-4-yl)-7-[[(2S)-1-methylpyrrolidin-2-yl]methyl]furo[2,3-f]quinazolin-9-yl]piperazin-1-yl]prop-2-en-1-one?

The IUPAC name of 1-[4-[4-(5-methyl-1H-indazol-4-yl)-7-[[(2S)-1-methylpyrrolidin-2-yl]methyl]furo[2,3-f]quinazolin-9-yl]piperazin-1-yl]prop-2-en-1-one (CID 156697432) is 1-[4-[4-(5-methyl-1H-indazol-4-yl)-7-[[(2S)-1-methylpyrrolidin-2-yl]methyl]furo[2,3-f]quinazolin-9-yl]piperazin-1-yl]prop-2-en-1-one.

What is the SMILES notation for 1-[4-[4-(5-methyl-1H-indazol-4-yl)-7-[[(2S)-1-methylpyrrolidin-2-yl]methyl]furo[2,3-f]quinazolin-9-yl]piperazin-1-yl]prop-2-en-1-one?

The canonical SMILES for 1-[4-[4-(5-methyl-1H-indazol-4-yl)-7-[[(2S)-1-methylpyrrolidin-2-yl]methyl]furo[2,3-f]quinazolin-9-yl]piperazin-1-yl]prop-2-en-1-one is C=CC(=O)N1CCN(c2nc(C[C@@H]3CCCN3C)nc3cc(-c4c(C)ccc5[nH]ncc45)c4ccoc4c23)CC1.

What is the InChIKey of 1-[4-[4-(5-methyl-1H-indazol-4-yl)-7-[[(2S)-1-methylpyrrolidin-2-yl]methyl]furo[2,3-f]quinazolin-9-yl]piperazin-1-yl]prop-2-en-1-one?

The InChIKey is JKVDUYDJUYWZHI-FQEVSTJZSA-N. The full InChI is InChI=1S/C31H33N7O2/c1-4-27(39)37-11-13-38(14-12-37)31-29-25(33-26(34-31)16-20-6-5-10-36(20)3)17-22(21-9-15-40-30(21)29)28-19(2)7-8-24-23(28)18-32-35-24/h4,7-9,15,17-18,20H,1,5-6,10-14,16H2,2-3H3,(H,32,35)/t20-/m0/s1.

What are the key properties of 1-[4-[4-(5-methyl-1H-indazol-4-yl)-7-[[(2S)-1-methylpyrrolidin-2-yl]methyl]furo[2,3-f]quinazolin-9-yl]piperazin-1-yl]prop-2-en-1-one?

1-[4-[4-(5-methyl-1H-indazol-4-yl)-7-[[(2S)-1-methylpyrrolidin-2-yl]methyl]furo[2,3-f]quinazolin-9-yl]piperazin-1-yl]prop-2-en-1-one has a molecular weight of 535.65 g/mol, XLogP of 4.70, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[4-(5-methyl-1H-indazol-4-yl)-7-[[(2S)-1-methylpyrrolidin-2-yl]methyl]furo[2,3-f]quinazolin-9-yl]piperazin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 156697432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).