2-[(2S)-1-(2-fluoroprop-2-enoyl)-4-[8-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-5-(5,6,7,8-tetrahydronaphthalen-1-yl)-3,4-dihydro-2H-pyrano[2,3-f]quinazolin-10-yl]piperazin-2-yl]acetonitrile

C36H41FN6O3 — CID 171582480

IUPAC2-[(2S)-1-(2-fluoroprop-2-enoyl)-4-[8-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-5-(5,6,7,8-tetrahydronaphthalen-1-yl)-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(-c4cccc5c4CCCC5)c4c(c23)OCCC4)C[C@@H]1CC#N
InChIInChI=1S/C36H41FN6O3/c1-23(37)35(44)43-18-17-42(21-25(43)14-15-38)34-32-31(39-36(40-34)46-22-26-10-6-16-41(26)2)20-30(29-13-7-19-45-33(29)32)28-12-5-9-24-8-3-4-11-27(24)28/h5,9,12,20,25-26H,1,3-4,6-8,10-11,13-14,16-19,21-22H2,2H3/t25-,26-/m0/s1
InChIKeyDUDGDGOGEOLNEW-UIOOFZCWSA-N
MW624.76 g/mol
LogP5.39
Rot. Bonds7

About 2-[(2S)-1-(2-fluoroprop-2-enoyl)-4-[8-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-5-(5,6,7,8-tetrahydronaphthalen-1-yl)-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-(5,6,7,8-tetrahydronaphthalen-1-yl)-3,4-dihydro-2H-pyrano[2,3-f]quinazolin-10-yl]piperazin-2-yl]acetonitrile (PubChem CID 171582480) has the molecular formula C36H41FN6O3 and a molecular weight of 624.76 g/mol. Its IUPAC name is 2-[(2S)-1-(2-fluoroprop-2-enoyl)-4-[8-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-5-(5,6,7,8-tetrahydronaphthalen-1-yl)-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-(5,6,7,8-tetrahydronaphthalen-1-yl)-3,4-dihydro-2H-pyrano[2,3-f]quinazolin-10-yl]piperazin-2-yl]acetonitrile
PubChem CID171582480
Molecular FormulaC36H41FN6O3
Molecular Weight624.76 g/mol
Exact Mass624.32
IUPAC Name2-[(2S)-1-(2-fluoroprop-2-enoyl)-4-[8-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-5-(5,6,7,8-tetrahydronaphthalen-1-yl)-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(-c4cccc5c4CCCC5)c4c(c23)OCCC4)C[C@@H]1CC#N
InChIInChI=1S/C36H41FN6O3/c1-23(37)35(44)43-18-17-42(21-25(43)14-15-38)34-32-31(39-36(40-34)46-22-26-10-6-16-41(26)2)20-30(29-13-7-19-45-33(29)32)28-12-5-9-24-8-3-4-11-27(24)28/h5,9,12,20,25-26H,1,3-4,6-8,10-11,13-14,16-19,21-22H2,2H3/t25-,26-/m0/s1
InChIKeyDUDGDGOGEOLNEW-UIOOFZCWSA-N
XLogP5.39
TPSA94.82 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500624.76
LogP ≤ 55.39
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)-1-(2-fluoroprop-2-enoyl)-4-[8-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-5-(5,6,7,8-tetrahydronaphthalen-1-yl)-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-(5,6,7,8-tetrahydronaphthalen-1-yl)-3,4-dihydro-2H-pyrano[2,3-f]quinazolin-10-yl]piperazin-2-yl]acetonitrile (CID 171582480) is 2-[(2S)-1-(2-fluoroprop-2-enoyl)-4-[8-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-5-(5,6,7,8-tetrahydronaphthalen-1-yl)-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-(5,6,7,8-tetrahydronaphthalen-1-yl)-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-(5,6,7,8-tetrahydronaphthalen-1-yl)-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(-c4cccc5c4CCCC5)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-(5,6,7,8-tetrahydronaphthalen-1-yl)-3,4-dihydro-2H-pyrano[2,3-f]quinazolin-10-yl]piperazin-2-yl]acetonitrile?
The InChIKey is DUDGDGOGEOLNEW-UIOOFZCWSA-N. The full InChI is InChI=1S/C36H41FN6O3/c1-23(37)35(44)43-18-17-42(21-25(43)14-15-38)34-32-31(39-36(40-34)46-22-26-10-6-16-41(26)2)20-30(29-13-7-19-45-33(29)32)28-12-5-9-24-8-3-4-11-27(24)28/h5,9,12,20,25-26H,1,3-4,6-8,10-11,13-14,16-19,21-22H2,2H3/t25-,26-/m0/s1.
What are the key properties of 2-[(2S)-1-(2-fluoroprop-2-enoyl)-4-[8-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-5-(5,6,7,8-tetrahydronaphthalen-1-yl)-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-(5,6,7,8-tetrahydronaphthalen-1-yl)-3,4-dihydro-2H-pyrano[2,3-f]quinazolin-10-yl]piperazin-2-yl]acetonitrile has a molecular weight of 624.76 g/mol, XLogP of 5.39, 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-(5,6,7,8-tetrahydronaphthalen-1-yl)-3,4-dihydro-2H-pyrano[2,3-f]quinazolin-10-yl]piperazin-2-yl]acetonitrile is sourced from PubChem (CID 171582480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).