2-[(2S)-4-[5-(4-fluoronaphthalen-1-yl)-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

C36H36F2N6O3 — CID 171582363

IUPAC2-[(2S)-4-[5-(4-fluoronaphthalen-1-yl)-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(-c4ccc(F)c5ccccc45)c4c(c23)OCCC4)C[C@@H]1CC#N
InChIInChI=1S/C36H36F2N6O3/c1-22(37)35(45)44-17-16-43(20-23(44)13-14-39)34-32-31(40-36(41-34)47-21-24-7-5-15-42(24)2)19-29(28-10-6-18-46-33(28)32)26-11-12-30(38)27-9-4-3-8-25(26)27/h3-4,8-9,11-12,19,23-24H,1,5-7,10,13,15-18,20-21H2,2H3/t23-,24-/m0/s1
InChIKeyDOAGPYRKPUJBEC-ZEQRLZLVSA-N
MW638.72 g/mol
LogP5.80
Rot. Bonds7

About 2-[(2S)-4-[5-(4-fluoronaphthalen-1-yl)-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-(4-fluoronaphthalen-1-yl)-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 171582363) has the molecular formula C36H36F2N6O3 and a molecular weight of 638.72 g/mol. Its IUPAC name is 2-[(2S)-4-[5-(4-fluoronaphthalen-1-yl)-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-(4-fluoronaphthalen-1-yl)-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 CID171582363
Molecular FormulaC36H36F2N6O3
Molecular Weight638.72 g/mol
Exact Mass638.28
IUPAC Name2-[(2S)-4-[5-(4-fluoronaphthalen-1-yl)-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(-c4ccc(F)c5ccccc45)c4c(c23)OCCC4)C[C@@H]1CC#N
InChIInChI=1S/C36H36F2N6O3/c1-22(37)35(45)44-17-16-43(20-23(44)13-14-39)34-32-31(40-36(41-34)47-21-24-7-5-15-42(24)2)19-29(28-10-6-18-46-33(28)32)26-11-12-30(38)27-9-4-3-8-25(26)27/h3-4,8-9,11-12,19,23-24H,1,5-7,10,13,15-18,20-21H2,2H3/t23-,24-/m0/s1
InChIKeyDOAGPYRKPUJBEC-ZEQRLZLVSA-N
XLogP5.80
TPSA94.82 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500638.72
LogP ≤ 55.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 2-[(2S)-4-[5-(4-fluoronaphthalen-1-yl)-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 with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[(2S)-4-[5-(4-fluoronaphthalen-1-yl)-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-(4-fluoronaphthalen-1-yl)-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 171582363) is 2-[(2S)-4-[5-(4-fluoronaphthalen-1-yl)-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-(4-fluoronaphthalen-1-yl)-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-(4-fluoronaphthalen-1-yl)-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(-c4ccc(F)c5ccccc45)c4c(c23)OCCC4)C[C@@H]1CC#N.
What is the InChIKey of 2-[(2S)-4-[5-(4-fluoronaphthalen-1-yl)-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 DOAGPYRKPUJBEC-ZEQRLZLVSA-N. The full InChI is InChI=1S/C36H36F2N6O3/c1-22(37)35(45)44-17-16-43(20-23(44)13-14-39)34-32-31(40-36(41-34)47-21-24-7-5-15-42(24)2)19-29(28-10-6-18-46-33(28)32)26-11-12-30(38)27-9-4-3-8-25(26)27/h3-4,8-9,11-12,19,23-24H,1,5-7,10,13,15-18,20-21H2,2H3/t23-,24-/m0/s1.
What are the key properties of 2-[(2S)-4-[5-(4-fluoronaphthalen-1-yl)-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-(4-fluoronaphthalen-1-yl)-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 638.72 g/mol, XLogP of 5.80, 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-(4-fluoronaphthalen-1-yl)-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 171582363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).