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

C37H41FN6O3 — CID 171582177

IUPAC2-[(2S)-1-(2-fluoroprop-2-enoyl)-4-[8-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-5-spiro[1,2-dihydroindene-3,1'-cyclopropane]-4-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(-c4cccc5c4C4(CC5)CC4)c4c(c23)OCCC4)C[C@@H]1CC#N
InChIInChI=1S/C37H41FN6O3/c1-23(38)35(45)44-18-17-43(21-25(44)11-15-39)34-31-30(40-36(41-34)47-22-26-7-4-16-42(26)2)20-29(28-9-5-19-46-33(28)31)27-8-3-6-24-10-12-37(13-14-37)32(24)27/h3,6,8,20,25-26H,1,4-5,7,9-14,16-19,21-22H2,2H3/t25-,26-/m0/s1
InChIKeyRVDZSRYLQMJIPA-UIOOFZCWSA-N
MW636.77 g/mol
LogP5.49
Rot. Bonds7

About 2-[(2S)-1-(2-fluoroprop-2-enoyl)-4-[8-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-5-spiro[1,2-dihydroindene-3,1'-cyclopropane]-4-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-spiro[1,2-dihydroindene-3,1'-cyclopropane]-4-yl-3,4-dihydro-2H-pyrano[2,3-f]quinazolin-10-yl]piperazin-2-yl]acetonitrile (PubChem CID 171582177) has the molecular formula C37H41FN6O3 and a molecular weight of 636.77 g/mol. Its IUPAC name is 2-[(2S)-1-(2-fluoroprop-2-enoyl)-4-[8-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-5-spiro[1,2-dihydroindene-3,1'-cyclopropane]-4-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-spiro[1,2-dihydroindene-3,1'-cyclopropane]-4-yl-3,4-dihydro-2H-pyrano[2,3-f]quinazolin-10-yl]piperazin-2-yl]acetonitrile
PubChem CID171582177
Molecular FormulaC37H41FN6O3
Molecular Weight636.77 g/mol
Exact Mass636.32
IUPAC Name2-[(2S)-1-(2-fluoroprop-2-enoyl)-4-[8-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-5-spiro[1,2-dihydroindene-3,1'-cyclopropane]-4-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(-c4cccc5c4C4(CC5)CC4)c4c(c23)OCCC4)C[C@@H]1CC#N
InChIInChI=1S/C37H41FN6O3/c1-23(38)35(45)44-18-17-43(21-25(44)11-15-39)34-31-30(40-36(41-34)47-22-26-7-4-16-42(26)2)20-29(28-9-5-19-46-33(28)31)27-8-3-6-24-10-12-37(13-14-37)32(24)27/h3,6,8,20,25-26H,1,4-5,7,9-14,16-19,21-22H2,2H3/t25-,26-/m0/s1
InChIKeyRVDZSRYLQMJIPA-UIOOFZCWSA-N
XLogP5.49
TPSA94.82 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500636.77
LogP ≤ 55.49
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-spiro[1,2-dihydroindene-3,1'-cyclopropane]-4-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-spiro[1,2-dihydroindene-3,1'-cyclopropane]-4-yl-3,4-dihydro-2H-pyrano[2,3-f]quinazolin-10-yl]piperazin-2-yl]acetonitrile (CID 171582177) is 2-[(2S)-1-(2-fluoroprop-2-enoyl)-4-[8-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-5-spiro[1,2-dihydroindene-3,1'-cyclopropane]-4-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-spiro[1,2-dihydroindene-3,1'-cyclopropane]-4-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-spiro[1,2-dihydroindene-3,1'-cyclopropane]-4-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(-c4cccc5c4C4(CC5)CC4)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-spiro[1,2-dihydroindene-3,1'-cyclopropane]-4-yl-3,4-dihydro-2H-pyrano[2,3-f]quinazolin-10-yl]piperazin-2-yl]acetonitrile?
The InChIKey is RVDZSRYLQMJIPA-UIOOFZCWSA-N. The full InChI is InChI=1S/C37H41FN6O3/c1-23(38)35(45)44-18-17-43(21-25(44)11-15-39)34-31-30(40-36(41-34)47-22-26-7-4-16-42(26)2)20-29(28-9-5-19-46-33(28)31)27-8-3-6-24-10-12-37(13-14-37)32(24)27/h3,6,8,20,25-26H,1,4-5,7,9-14,16-19,21-22H2,2H3/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-spiro[1,2-dihydroindene-3,1'-cyclopropane]-4-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-spiro[1,2-dihydroindene-3,1'-cyclopropane]-4-yl-3,4-dihydro-2H-pyrano[2,3-f]quinazolin-10-yl]piperazin-2-yl]acetonitrile has a molecular weight of 636.77 g/mol, XLogP of 5.49, 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-spiro[1,2-dihydroindene-3,1'-cyclopropane]-4-yl-3,4-dihydro-2H-pyrano[2,3-f]quinazolin-10-yl]piperazin-2-yl]acetonitrile is sourced from PubChem (CID 171582177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).