2-[(2S)-1-(2-fluoroprop-2-enoyl)-4-[(3R)-2'-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]spiro[2,4-dihydro-1H-naphthalene-3,6'-5,7-dihydrocyclopenta[d]pyrimidine]-4'-yl]piperazin-2-yl]acetonitrile

C31H37FN6O2 — CID 155336660

IUPAC2-[(2S)-1-(2-fluoroprop-2-enoyl)-4-[(3R)-2'-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]spiro[2,4-dihydro-1H-naphthalene-3,6'-5,7-dihydrocyclopenta[d]pyrimidine]-4'-yl]piperazin-2-yl]acetonitrile
SMILESC=C(F)C(=O)N1CCN(c2nc(OC[C@@H]3CCCN3C)nc3c2C[C@]2(CCc4ccccc4C2)C3)C[C@@H]1CC#N
InChIInChI=1S/C31H37FN6O2/c1-21(32)29(39)38-15-14-37(19-24(38)10-12-33)28-26-17-31(11-9-22-6-3-4-7-23(22)16-31)18-27(26)34-30(35-28)40-20-25-8-5-13-36(25)2/h3-4,6-7,24-25H,1,5,8-11,13-20H2,2H3/t24-,25-,31+/m0/s1
InChIKeyQGHTXBKSDIJBAM-AKOVUPKNSA-N
MW544.68 g/mol
LogP3.64
Rot. Bonds6

About 2-[(2S)-1-(2-fluoroprop-2-enoyl)-4-[(3R)-2'-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]spiro[2,4-dihydro-1H-naphthalene-3,6'-5,7-dihydrocyclopenta[d]pyrimidine]-4'-yl]piperazin-2-yl]acetonitrile

2-[(2S)-1-(2-fluoroprop-2-enoyl)-4-[(3R)-2'-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]spiro[2,4-dihydro-1H-naphthalene-3,6'-5,7-dihydrocyclopenta[d]pyrimidine]-4'-yl]piperazin-2-yl]acetonitrile (PubChem CID 155336660) has the molecular formula C31H37FN6O2 and a molecular weight of 544.68 g/mol. Its IUPAC name is 2-[(2S)-1-(2-fluoroprop-2-enoyl)-4-[(3R)-2'-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]spiro[2,4-dihydro-1H-naphthalene-3,6'-5,7-dihydrocyclopenta[d]pyrimidine]-4'-yl]piperazin-2-yl]acetonitrile.

Molecular Properties

Compound Name2-[(2S)-1-(2-fluoroprop-2-enoyl)-4-[(3R)-2'-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]spiro[2,4-dihydro-1H-naphthalene-3,6'-5,7-dihydrocyclopenta[d]pyrimidine]-4'-yl]piperazin-2-yl]acetonitrile
PubChem CID155336660
Molecular FormulaC31H37FN6O2
Molecular Weight544.68 g/mol
Exact Mass544.30
IUPAC Name2-[(2S)-1-(2-fluoroprop-2-enoyl)-4-[(3R)-2'-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]spiro[2,4-dihydro-1H-naphthalene-3,6'-5,7-dihydrocyclopenta[d]pyrimidine]-4'-yl]piperazin-2-yl]acetonitrile
SMILESC=C(F)C(=O)N1CCN(c2nc(OC[C@@H]3CCCN3C)nc3c2C[C@]2(CCc4ccccc4C2)C3)C[C@@H]1CC#N
InChIInChI=1S/C31H37FN6O2/c1-21(32)29(39)38-15-14-37(19-24(38)10-12-33)28-26-17-31(11-9-22-6-3-4-7-23(22)16-31)18-27(26)34-30(35-28)40-20-25-8-5-13-36(25)2/h3-4,6-7,24-25H,1,5,8-11,13-20H2,2H3/t24-,25-,31+/m0/s1
InChIKeyQGHTXBKSDIJBAM-AKOVUPKNSA-N
XLogP3.64
TPSA85.59 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500544.68
LogP ≤ 53.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 2-[(2S)-1-(2-fluoroprop-2-enoyl)-4-[(3R)-2'-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]spiro[2,4-dihydro-1H-naphthalene-3,6'-5,7-dihydrocyclopenta[d]pyrimidine]-4'-yl]piperazin-2-yl]acetonitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[(2S)-1-(2-fluoroprop-2-enoyl)-4-[(3R)-2'-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]spiro[2,4-dihydro-1H-naphthalene-3,6'-5,7-dihydrocyclopenta[d]pyrimidine]-4'-yl]piperazin-2-yl]acetonitrile?
The IUPAC name of 2-[(2S)-1-(2-fluoroprop-2-enoyl)-4-[(3R)-2'-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]spiro[2,4-dihydro-1H-naphthalene-3,6'-5,7-dihydrocyclopenta[d]pyrimidine]-4'-yl]piperazin-2-yl]acetonitrile (CID 155336660) is 2-[(2S)-1-(2-fluoroprop-2-enoyl)-4-[(3R)-2'-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]spiro[2,4-dihydro-1H-naphthalene-3,6'-5,7-dihydrocyclopenta[d]pyrimidine]-4'-yl]piperazin-2-yl]acetonitrile.
What is the SMILES notation for 2-[(2S)-1-(2-fluoroprop-2-enoyl)-4-[(3R)-2'-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]spiro[2,4-dihydro-1H-naphthalene-3,6'-5,7-dihydrocyclopenta[d]pyrimidine]-4'-yl]piperazin-2-yl]acetonitrile?
The canonical SMILES for 2-[(2S)-1-(2-fluoroprop-2-enoyl)-4-[(3R)-2'-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]spiro[2,4-dihydro-1H-naphthalene-3,6'-5,7-dihydrocyclopenta[d]pyrimidine]-4'-yl]piperazin-2-yl]acetonitrile is C=C(F)C(=O)N1CCN(c2nc(OC[C@@H]3CCCN3C)nc3c2C[C@]2(CCc4ccccc4C2)C3)C[C@@H]1CC#N.
What is the InChIKey of 2-[(2S)-1-(2-fluoroprop-2-enoyl)-4-[(3R)-2'-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]spiro[2,4-dihydro-1H-naphthalene-3,6'-5,7-dihydrocyclopenta[d]pyrimidine]-4'-yl]piperazin-2-yl]acetonitrile?
The InChIKey is QGHTXBKSDIJBAM-AKOVUPKNSA-N. The full InChI is InChI=1S/C31H37FN6O2/c1-21(32)29(39)38-15-14-37(19-24(38)10-12-33)28-26-17-31(11-9-22-6-3-4-7-23(22)16-31)18-27(26)34-30(35-28)40-20-25-8-5-13-36(25)2/h3-4,6-7,24-25H,1,5,8-11,13-20H2,2H3/t24-,25-,31+/m0/s1.
What are the key properties of 2-[(2S)-1-(2-fluoroprop-2-enoyl)-4-[(3R)-2'-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]spiro[2,4-dihydro-1H-naphthalene-3,6'-5,7-dihydrocyclopenta[d]pyrimidine]-4'-yl]piperazin-2-yl]acetonitrile?
2-[(2S)-1-(2-fluoroprop-2-enoyl)-4-[(3R)-2'-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]spiro[2,4-dihydro-1H-naphthalene-3,6'-5,7-dihydrocyclopenta[d]pyrimidine]-4'-yl]piperazin-2-yl]acetonitrile has a molecular weight of 544.68 g/mol, XLogP of 3.64, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2S)-1-(2-fluoroprop-2-enoyl)-4-[(3R)-2'-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]spiro[2,4-dihydro-1H-naphthalene-3,6'-5,7-dihydrocyclopenta[d]pyrimidine]-4'-yl]piperazin-2-yl]acetonitrile is sourced from PubChem (CID 155336660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).