2-[(2S)-4-[5-(6-methyl-1H-indazol-4-yl)-3,4-dihydro-2H-pyrano[2,3-f]quinazolin-10-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile

C28H27N7O2 — CID 171582212

About 2-[(2S)-4-[5-(6-methyl-1H-indazol-4-yl)-3,4-dihydro-2H-pyrano[2,3-f]quinazolin-10-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile

2-[(2S)-4-[5-(6-methyl-1H-indazol-4-yl)-3,4-dihydro-2H-pyrano[2,3-f]quinazolin-10-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile (PubChem CID 171582212) has the molecular formula C28H27N7O2 and a molecular weight of 493.57 g/mol. Its IUPAC name is 2-[(2S)-4-[5-(6-methyl-1H-indazol-4-yl)-3,4-dihydro-2H-pyrano[2,3-f]quinazolin-10-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile.

Molecular Properties

• Compound Name: 2-[(2S)-4-[5-(6-methyl-1H-indazol-4-yl)-3,4-dihydro-2H-pyrano[2,3-f]quinazolin-10-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile
• PubChem CID: 171582212
• Molecular Formula: C28H27N7O2
• Molecular Weight: 493.57 g/mol
• Exact Mass: 493.22
• IUPAC Name: 2-[(2S)-4-[5-(6-methyl-1H-indazol-4-yl)-3,4-dihydro-2H-pyrano[2,3-f]quinazolin-10-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile
• SMILES: C=CC(=O)N1CCN(c2ncnc3cc(-c4cc(C)cc5[nH]ncc45)c4c(c23)OCCC4)C[C@@H]1CC#N
• InChI: InChI=1S/C28H27N7O2/c1-3-25(36)35-9-8-34(15-18(35)6-7-29)28-26-24(30-16-31-28)13-21(19-5-4-10-37-27(19)26)20-11-17(2)12-23-22(20)14-32-33-23/h3,11-14,16,18H,1,4-6,8-10,15H2,2H3,(H,32,33)/t18-/m0/s1
• InChIKey: FVARADXGSFFVDG-SFHVURJKSA-N
• XLogP: 3.92
• TPSA: 111.03 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	493.57
LogP ≤ 5	3.92
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 2-[(2S)-4-[5-(6-methyl-1H-indazol-4-yl)-3,4-dihydro-2H-pyrano[2,3-f]quinazolin-10-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile?

The IUPAC name of 2-[(2S)-4-[5-(6-methyl-1H-indazol-4-yl)-3,4-dihydro-2H-pyrano[2,3-f]quinazolin-10-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile (CID 171582212) is 2-[(2S)-4-[5-(6-methyl-1H-indazol-4-yl)-3,4-dihydro-2H-pyrano[2,3-f]quinazolin-10-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile.

What is the SMILES notation for 2-[(2S)-4-[5-(6-methyl-1H-indazol-4-yl)-3,4-dihydro-2H-pyrano[2,3-f]quinazolin-10-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile?

The canonical SMILES for 2-[(2S)-4-[5-(6-methyl-1H-indazol-4-yl)-3,4-dihydro-2H-pyrano[2,3-f]quinazolin-10-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile is C=CC(=O)N1CCN(c2ncnc3cc(-c4cc(C)cc5[nH]ncc45)c4c(c23)OCCC4)C[C@@H]1CC#N.

What is the InChIKey of 2-[(2S)-4-[5-(6-methyl-1H-indazol-4-yl)-3,4-dihydro-2H-pyrano[2,3-f]quinazolin-10-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile?

The InChIKey is FVARADXGSFFVDG-SFHVURJKSA-N. The full InChI is InChI=1S/C28H27N7O2/c1-3-25(36)35-9-8-34(15-18(35)6-7-29)28-26-24(30-16-31-28)13-21(19-5-4-10-37-27(19)26)20-11-17(2)12-23-22(20)14-32-33-23/h3,11-14,16,18H,1,4-6,8-10,15H2,2H3,(H,32,33)/t18-/m0/s1.

What are the key properties of 2-[(2S)-4-[5-(6-methyl-1H-indazol-4-yl)-3,4-dihydro-2H-pyrano[2,3-f]quinazolin-10-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile?

2-[(2S)-4-[5-(6-methyl-1H-indazol-4-yl)-3,4-dihydro-2H-pyrano[2,3-f]quinazolin-10-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile has a molecular weight of 493.57 g/mol, XLogP of 3.92, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(2S)-4-[5-(6-methyl-1H-indazol-4-yl)-3,4-dihydro-2H-pyrano[2,3-f]quinazolin-10-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile is sourced from PubChem (CID 171582212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).