2-[(2S)-1-(2-fluoroprop-2-enoyl)-4-[8-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-5-[2-(trifluoromethyl)phenyl]-3,4-dihydro-2H-pyrano[2,3-f]quinazolin-10-yl]piperazin-2-yl]acetonitrile

C33H34F4N6O3 — CID 171582289

IUPAC2-[(2S)-1-(2-fluoroprop-2-enoyl)-4-[8-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-5-[2-(trifluoromethyl)phenyl]-3,4-dihydro-2H-pyrano[2,3-f]quinazolin-10-yl]piperazin-2-yl]acetonitrile
SMILESC=C(F)C(=O)N1CCN(c2nc(OC[C@@H]3CCCN3C)nc3cc(-c4ccccc4C(F)(F)F)c4c(c23)OCCC4)C[C@@H]1CC#N
InChIInChI=1S/C33H34F4N6O3/c1-20(34)31(44)43-15-14-42(18-21(43)11-12-38)30-28-27(39-32(40-30)46-19-22-7-5-13-41(22)2)17-25(24-9-6-16-45-29(24)28)23-8-3-4-10-26(23)33(35,36)37/h3-4,8,10,17,21-22H,1,5-7,9,11,13-16,18-19H2,2H3/t21-,22-/m0/s1
InChIKeyGWPYBIGNIBACET-VXKWHMMOSA-N
MW638.67 g/mol
LogP5.53
Rot. Bonds7

About 2-[(2S)-1-(2-fluoroprop-2-enoyl)-4-[8-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-5-[2-(trifluoromethyl)phenyl]-3,4-dihydro-2H-pyrano[2,3-f]quinazolin-10-yl]piperazin-2-yl]acetonitrile

2-[(2S)-1-(2-fluoroprop-2-enoyl)-4-[8-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-5-[2-(trifluoromethyl)phenyl]-3,4-dihydro-2H-pyrano[2,3-f]quinazolin-10-yl]piperazin-2-yl]acetonitrile (PubChem CID 171582289) has the molecular formula C33H34F4N6O3 and a molecular weight of 638.67 g/mol. Its IUPAC name is 2-[(2S)-1-(2-fluoroprop-2-enoyl)-4-[8-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-5-[2-(trifluoromethyl)phenyl]-3,4-dihydro-2H-pyrano[2,3-f]quinazolin-10-yl]piperazin-2-yl]acetonitrile.

Molecular Properties

Compound Name2-[(2S)-1-(2-fluoroprop-2-enoyl)-4-[8-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-5-[2-(trifluoromethyl)phenyl]-3,4-dihydro-2H-pyrano[2,3-f]quinazolin-10-yl]piperazin-2-yl]acetonitrile
PubChem CID171582289
Molecular FormulaC33H34F4N6O3
Molecular Weight638.67 g/mol
Exact Mass638.26
IUPAC Name2-[(2S)-1-(2-fluoroprop-2-enoyl)-4-[8-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-5-[2-(trifluoromethyl)phenyl]-3,4-dihydro-2H-pyrano[2,3-f]quinazolin-10-yl]piperazin-2-yl]acetonitrile
SMILESC=C(F)C(=O)N1CCN(c2nc(OC[C@@H]3CCCN3C)nc3cc(-c4ccccc4C(F)(F)F)c4c(c23)OCCC4)C[C@@H]1CC#N
InChIInChI=1S/C33H34F4N6O3/c1-20(34)31(44)43-15-14-42(18-21(43)11-12-38)30-28-27(39-32(40-30)46-19-22-7-5-13-41(22)2)17-25(24-9-6-16-45-29(24)28)23-8-3-4-10-26(23)33(35,36)37/h3-4,8,10,17,21-22H,1,5-7,9,11,13-16,18-19H2,2H3/t21-,22-/m0/s1
InChIKeyGWPYBIGNIBACET-VXKWHMMOSA-N
XLogP5.53
TPSA94.82 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500638.67
LogP ≤ 55.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 2-[(2S)-1-(2-fluoroprop-2-enoyl)-4-[8-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-5-[2-(trifluoromethyl)phenyl]-3,4-dihydro-2H-pyrano[2,3-f]quinazolin-10-yl]piperazin-2-yl]acetonitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[(2S)-1-(2-fluoroprop-2-enoyl)-4-[8-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-5-[2-(trifluoromethyl)phenyl]-3,4-dihydro-2H-pyrano[2,3-f]quinazolin-10-yl]piperazin-2-yl]acetonitrile?
The IUPAC name of 2-[(2S)-1-(2-fluoroprop-2-enoyl)-4-[8-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-5-[2-(trifluoromethyl)phenyl]-3,4-dihydro-2H-pyrano[2,3-f]quinazolin-10-yl]piperazin-2-yl]acetonitrile (CID 171582289) is 2-[(2S)-1-(2-fluoroprop-2-enoyl)-4-[8-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-5-[2-(trifluoromethyl)phenyl]-3,4-dihydro-2H-pyrano[2,3-f]quinazolin-10-yl]piperazin-2-yl]acetonitrile.
What is the SMILES notation for 2-[(2S)-1-(2-fluoroprop-2-enoyl)-4-[8-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-5-[2-(trifluoromethyl)phenyl]-3,4-dihydro-2H-pyrano[2,3-f]quinazolin-10-yl]piperazin-2-yl]acetonitrile?
The canonical SMILES for 2-[(2S)-1-(2-fluoroprop-2-enoyl)-4-[8-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-5-[2-(trifluoromethyl)phenyl]-3,4-dihydro-2H-pyrano[2,3-f]quinazolin-10-yl]piperazin-2-yl]acetonitrile is C=C(F)C(=O)N1CCN(c2nc(OC[C@@H]3CCCN3C)nc3cc(-c4ccccc4C(F)(F)F)c4c(c23)OCCC4)C[C@@H]1CC#N.
What is the InChIKey of 2-[(2S)-1-(2-fluoroprop-2-enoyl)-4-[8-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-5-[2-(trifluoromethyl)phenyl]-3,4-dihydro-2H-pyrano[2,3-f]quinazolin-10-yl]piperazin-2-yl]acetonitrile?
The InChIKey is GWPYBIGNIBACET-VXKWHMMOSA-N. The full InChI is InChI=1S/C33H34F4N6O3/c1-20(34)31(44)43-15-14-42(18-21(43)11-12-38)30-28-27(39-32(40-30)46-19-22-7-5-13-41(22)2)17-25(24-9-6-16-45-29(24)28)23-8-3-4-10-26(23)33(35,36)37/h3-4,8,10,17,21-22H,1,5-7,9,11,13-16,18-19H2,2H3/t21-,22-/m0/s1.
What are the key properties of 2-[(2S)-1-(2-fluoroprop-2-enoyl)-4-[8-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-5-[2-(trifluoromethyl)phenyl]-3,4-dihydro-2H-pyrano[2,3-f]quinazolin-10-yl]piperazin-2-yl]acetonitrile?
2-[(2S)-1-(2-fluoroprop-2-enoyl)-4-[8-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-5-[2-(trifluoromethyl)phenyl]-3,4-dihydro-2H-pyrano[2,3-f]quinazolin-10-yl]piperazin-2-yl]acetonitrile has a molecular weight of 638.67 g/mol, XLogP of 5.53, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2S)-1-(2-fluoroprop-2-enoyl)-4-[8-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-5-[2-(trifluoromethyl)phenyl]-3,4-dihydro-2H-pyrano[2,3-f]quinazolin-10-yl]piperazin-2-yl]acetonitrile is sourced from PubChem (CID 171582289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).