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

C32H34F2N6O3 — CID 171582331

IUPAC2-[(2S)-4-[5-(2-fluorophenyl)-8-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-3,4-dihydro-2H-pyrano[2,3-f]quinazolin-10-yl]-1-(2-fluoroprop-2-enoyl)piperazin-2-yl]acetonitrile
SMILESC=C(F)C(=O)N1CCN(c2nc(OC[C@@H]3CCCN3C)nc3cc(-c4ccccc4F)c4c(c23)OCCC4)C[C@@H]1CC#N
InChIInChI=1S/C32H34F2N6O3/c1-20(33)31(41)40-15-14-39(18-21(40)11-12-35)30-28-27(36-32(37-30)43-19-22-7-5-13-38(22)2)17-25(23-8-3-4-10-26(23)34)24-9-6-16-42-29(24)28/h3-4,8,10,17,21-22H,1,5-7,9,11,13-16,18-19H2,2H3/t21-,22-/m0/s1
InChIKeyJOWAQJHHJNRGRW-VXKWHMMOSA-N
MW588.66 g/mol
LogP4.65
Rot. Bonds7

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

2-[(2S)-4-[5-(2-fluorophenyl)-8-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-3,4-dihydro-2H-pyrano[2,3-f]quinazolin-10-yl]-1-(2-fluoroprop-2-enoyl)piperazin-2-yl]acetonitrile (PubChem CID 171582331) has the molecular formula C32H34F2N6O3 and a molecular weight of 588.66 g/mol. Its IUPAC name is 2-[(2S)-4-[5-(2-fluorophenyl)-8-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-3,4-dihydro-2H-pyrano[2,3-f]quinazolin-10-yl]-1-(2-fluoroprop-2-enoyl)piperazin-2-yl]acetonitrile.

Molecular Properties

Compound Name2-[(2S)-4-[5-(2-fluorophenyl)-8-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-3,4-dihydro-2H-pyrano[2,3-f]quinazolin-10-yl]-1-(2-fluoroprop-2-enoyl)piperazin-2-yl]acetonitrile
PubChem CID171582331
Molecular FormulaC32H34F2N6O3
Molecular Weight588.66 g/mol
Exact Mass588.27
IUPAC Name2-[(2S)-4-[5-(2-fluorophenyl)-8-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-3,4-dihydro-2H-pyrano[2,3-f]quinazolin-10-yl]-1-(2-fluoroprop-2-enoyl)piperazin-2-yl]acetonitrile
SMILESC=C(F)C(=O)N1CCN(c2nc(OC[C@@H]3CCCN3C)nc3cc(-c4ccccc4F)c4c(c23)OCCC4)C[C@@H]1CC#N
InChIInChI=1S/C32H34F2N6O3/c1-20(33)31(41)40-15-14-39(18-21(40)11-12-35)30-28-27(36-32(37-30)43-19-22-7-5-13-38(22)2)17-25(23-8-3-4-10-26(23)34)24-9-6-16-42-29(24)28/h3-4,8,10,17,21-22H,1,5-7,9,11,13-16,18-19H2,2H3/t21-,22-/m0/s1
InChIKeyJOWAQJHHJNRGRW-VXKWHMMOSA-N
XLogP4.65
TPSA94.82 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500588.66
LogP ≤ 54.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[(2S)-4-[5-(2-fluorophenyl)-8-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-3,4-dihydro-2H-pyrano[2,3-f]quinazolin-10-yl]-1-(2-fluoroprop-2-enoyl)piperazin-2-yl]acetonitrile?
The IUPAC name of 2-[(2S)-4-[5-(2-fluorophenyl)-8-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-3,4-dihydro-2H-pyrano[2,3-f]quinazolin-10-yl]-1-(2-fluoroprop-2-enoyl)piperazin-2-yl]acetonitrile (CID 171582331) is 2-[(2S)-4-[5-(2-fluorophenyl)-8-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-3,4-dihydro-2H-pyrano[2,3-f]quinazolin-10-yl]-1-(2-fluoroprop-2-enoyl)piperazin-2-yl]acetonitrile.
What is the SMILES notation for 2-[(2S)-4-[5-(2-fluorophenyl)-8-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-3,4-dihydro-2H-pyrano[2,3-f]quinazolin-10-yl]-1-(2-fluoroprop-2-enoyl)piperazin-2-yl]acetonitrile?
The canonical SMILES for 2-[(2S)-4-[5-(2-fluorophenyl)-8-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-3,4-dihydro-2H-pyrano[2,3-f]quinazolin-10-yl]-1-(2-fluoroprop-2-enoyl)piperazin-2-yl]acetonitrile is C=C(F)C(=O)N1CCN(c2nc(OC[C@@H]3CCCN3C)nc3cc(-c4ccccc4F)c4c(c23)OCCC4)C[C@@H]1CC#N.
What is the InChIKey of 2-[(2S)-4-[5-(2-fluorophenyl)-8-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-3,4-dihydro-2H-pyrano[2,3-f]quinazolin-10-yl]-1-(2-fluoroprop-2-enoyl)piperazin-2-yl]acetonitrile?
The InChIKey is JOWAQJHHJNRGRW-VXKWHMMOSA-N. The full InChI is InChI=1S/C32H34F2N6O3/c1-20(33)31(41)40-15-14-39(18-21(40)11-12-35)30-28-27(36-32(37-30)43-19-22-7-5-13-38(22)2)17-25(23-8-3-4-10-26(23)34)24-9-6-16-42-29(24)28/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)-4-[5-(2-fluorophenyl)-8-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-3,4-dihydro-2H-pyrano[2,3-f]quinazolin-10-yl]-1-(2-fluoroprop-2-enoyl)piperazin-2-yl]acetonitrile?
2-[(2S)-4-[5-(2-fluorophenyl)-8-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-3,4-dihydro-2H-pyrano[2,3-f]quinazolin-10-yl]-1-(2-fluoroprop-2-enoyl)piperazin-2-yl]acetonitrile has a molecular weight of 588.66 g/mol, XLogP of 4.65, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2S)-4-[5-(2-fluorophenyl)-8-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-3,4-dihydro-2H-pyrano[2,3-f]quinazolin-10-yl]-1-(2-fluoroprop-2-enoyl)piperazin-2-yl]acetonitrile is sourced from PubChem (CID 171582331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).