2-[(2S)-4-[(3R)-7-chloro-2'-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]spiro[1,2-dihydroindene-3,7'-6,8-dihydro-5H-quinazoline]-4'-yl]-1-(2-fluoroprop-2-enoyl)piperazin-2-yl]acetonitrile

C31H36ClFN6O2 — CID 159448580

IUPAC2-[(2S)-4-[(3R)-7-chloro-2'-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]spiro[1,2-dihydroindene-3,7'-6,8-dihydro-5H-quinazoline]-4'-yl]-1-(2-fluoroprop-2-enoyl)piperazin-2-yl]acetonitrile
SMILESC=C(F)C(=O)N1CCN(c2nc(OC[C@@H]3CCCN3C)nc3c2CC[C@@]2(CCc4c(Cl)cccc42)C3)C[C@@H]1CC#N
InChIInChI=1S/C31H36ClFN6O2/c1-20(33)29(40)39-16-15-38(18-21(39)10-13-34)28-24-9-12-31(11-8-23-25(31)6-3-7-26(23)32)17-27(24)35-30(36-28)41-19-22-5-4-14-37(22)2/h3,6-7,21-22H,1,4-5,8-12,14-19H2,2H3/t21-,22-,31-/m0/s1
InChIKeyLTBOVTGFAXPDLV-CYYCZYJVSA-N
MW579.12 g/mol
LogP4.39
Rot. Bonds6

About 2-[(2S)-4-[(3R)-7-chloro-2'-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]spiro[1,2-dihydroindene-3,7'-6,8-dihydro-5H-quinazoline]-4'-yl]-1-(2-fluoroprop-2-enoyl)piperazin-2-yl]acetonitrile

2-[(2S)-4-[(3R)-7-chloro-2'-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]spiro[1,2-dihydroindene-3,7'-6,8-dihydro-5H-quinazoline]-4'-yl]-1-(2-fluoroprop-2-enoyl)piperazin-2-yl]acetonitrile (PubChem CID 159448580) has the molecular formula C31H36ClFN6O2 and a molecular weight of 579.12 g/mol. Its IUPAC name is 2-[(2S)-4-[(3R)-7-chloro-2'-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]spiro[1,2-dihydroindene-3,7'-6,8-dihydro-5H-quinazoline]-4'-yl]-1-(2-fluoroprop-2-enoyl)piperazin-2-yl]acetonitrile.

Molecular Properties

Compound Name2-[(2S)-4-[(3R)-7-chloro-2'-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]spiro[1,2-dihydroindene-3,7'-6,8-dihydro-5H-quinazoline]-4'-yl]-1-(2-fluoroprop-2-enoyl)piperazin-2-yl]acetonitrile
PubChem CID159448580
Molecular FormulaC31H36ClFN6O2
Molecular Weight579.12 g/mol
Exact Mass578.26
IUPAC Name2-[(2S)-4-[(3R)-7-chloro-2'-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]spiro[1,2-dihydroindene-3,7'-6,8-dihydro-5H-quinazoline]-4'-yl]-1-(2-fluoroprop-2-enoyl)piperazin-2-yl]acetonitrile
SMILESC=C(F)C(=O)N1CCN(c2nc(OC[C@@H]3CCCN3C)nc3c2CC[C@@]2(CCc4c(Cl)cccc42)C3)C[C@@H]1CC#N
InChIInChI=1S/C31H36ClFN6O2/c1-20(33)29(40)39-16-15-38(18-21(39)10-13-34)28-24-9-12-31(11-8-23-25(31)6-3-7-26(23)32)17-27(24)35-30(36-28)41-19-22-5-4-14-37(22)2/h3,6-7,21-22H,1,4-5,8-12,14-19H2,2H3/t21-,22-,31-/m0/s1
InChIKeyLTBOVTGFAXPDLV-CYYCZYJVSA-N
XLogP4.39
TPSA85.59 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500579.12
LogP ≤ 54.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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-[(3R)-7-chloro-2'-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]spiro[1,2-dihydroindene-3,7'-6,8-dihydro-5H-quinazoline]-4'-yl]-1-(2-fluoroprop-2-enoyl)piperazin-2-yl]acetonitrile?
The IUPAC name of 2-[(2S)-4-[(3R)-7-chloro-2'-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]spiro[1,2-dihydroindene-3,7'-6,8-dihydro-5H-quinazoline]-4'-yl]-1-(2-fluoroprop-2-enoyl)piperazin-2-yl]acetonitrile (CID 159448580) is 2-[(2S)-4-[(3R)-7-chloro-2'-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]spiro[1,2-dihydroindene-3,7'-6,8-dihydro-5H-quinazoline]-4'-yl]-1-(2-fluoroprop-2-enoyl)piperazin-2-yl]acetonitrile.
What is the SMILES notation for 2-[(2S)-4-[(3R)-7-chloro-2'-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]spiro[1,2-dihydroindene-3,7'-6,8-dihydro-5H-quinazoline]-4'-yl]-1-(2-fluoroprop-2-enoyl)piperazin-2-yl]acetonitrile?
The canonical SMILES for 2-[(2S)-4-[(3R)-7-chloro-2'-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]spiro[1,2-dihydroindene-3,7'-6,8-dihydro-5H-quinazoline]-4'-yl]-1-(2-fluoroprop-2-enoyl)piperazin-2-yl]acetonitrile is C=C(F)C(=O)N1CCN(c2nc(OC[C@@H]3CCCN3C)nc3c2CC[C@@]2(CCc4c(Cl)cccc42)C3)C[C@@H]1CC#N.
What is the InChIKey of 2-[(2S)-4-[(3R)-7-chloro-2'-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]spiro[1,2-dihydroindene-3,7'-6,8-dihydro-5H-quinazoline]-4'-yl]-1-(2-fluoroprop-2-enoyl)piperazin-2-yl]acetonitrile?
The InChIKey is LTBOVTGFAXPDLV-CYYCZYJVSA-N. The full InChI is InChI=1S/C31H36ClFN6O2/c1-20(33)29(40)39-16-15-38(18-21(39)10-13-34)28-24-9-12-31(11-8-23-25(31)6-3-7-26(23)32)17-27(24)35-30(36-28)41-19-22-5-4-14-37(22)2/h3,6-7,21-22H,1,4-5,8-12,14-19H2,2H3/t21-,22-,31-/m0/s1.
What are the key properties of 2-[(2S)-4-[(3R)-7-chloro-2'-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]spiro[1,2-dihydroindene-3,7'-6,8-dihydro-5H-quinazoline]-4'-yl]-1-(2-fluoroprop-2-enoyl)piperazin-2-yl]acetonitrile?
2-[(2S)-4-[(3R)-7-chloro-2'-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]spiro[1,2-dihydroindene-3,7'-6,8-dihydro-5H-quinazoline]-4'-yl]-1-(2-fluoroprop-2-enoyl)piperazin-2-yl]acetonitrile has a molecular weight of 579.12 g/mol, XLogP of 4.39, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2S)-4-[(3R)-7-chloro-2'-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]spiro[1,2-dihydroindene-3,7'-6,8-dihydro-5H-quinazoline]-4'-yl]-1-(2-fluoroprop-2-enoyl)piperazin-2-yl]acetonitrile is sourced from PubChem (CID 159448580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).