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

C31H37FN6O3 — CID 163374813

IUPAC2-[(2S)-1-(2-fluoroprop-2-enoyl)-4-[2'-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]spiro[2,3-dihydro-1H-naphthalene-4,7'-5,6-dihydropyrano[2,3-d]pyrimidine]-4'-yl]piperazin-2-yl]acetonitrile
SMILESC=C(F)C(=O)N1CCN(c2nc(OC[C@@H]3CCCN3C)nc3c2CCC2(CCCc4ccccc42)O3)C[C@@H]1CC#N
InChIInChI=1S/C31H37FN6O3/c1-21(32)29(39)38-18-17-37(19-23(38)12-15-33)27-25-11-14-31(13-5-8-22-7-3-4-10-26(22)31)41-28(25)35-30(34-27)40-20-24-9-6-16-36(24)2/h3-4,7,10,23-24H,1,5-6,8-9,11-14,16-20H2,2H3/t23-,24-,31?/m0/s1
InChIKeyVTAYWZTUUDCESB-KUVJNVSYSA-N
MW560.67 g/mol
LogP3.92
Rot. Bonds6

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

2-[(2S)-1-(2-fluoroprop-2-enoyl)-4-[2'-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]spiro[2,3-dihydro-1H-naphthalene-4,7'-5,6-dihydropyrano[2,3-d]pyrimidine]-4'-yl]piperazin-2-yl]acetonitrile (PubChem CID 163374813) has the molecular formula C31H37FN6O3 and a molecular weight of 560.67 g/mol. Its IUPAC name is 2-[(2S)-1-(2-fluoroprop-2-enoyl)-4-[2'-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]spiro[2,3-dihydro-1H-naphthalene-4,7'-5,6-dihydropyrano[2,3-d]pyrimidine]-4'-yl]piperazin-2-yl]acetonitrile.

Molecular Properties

Compound Name2-[(2S)-1-(2-fluoroprop-2-enoyl)-4-[2'-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]spiro[2,3-dihydro-1H-naphthalene-4,7'-5,6-dihydropyrano[2,3-d]pyrimidine]-4'-yl]piperazin-2-yl]acetonitrile
PubChem CID163374813
Molecular FormulaC31H37FN6O3
Molecular Weight560.67 g/mol
Exact Mass560.29
IUPAC Name2-[(2S)-1-(2-fluoroprop-2-enoyl)-4-[2'-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]spiro[2,3-dihydro-1H-naphthalene-4,7'-5,6-dihydropyrano[2,3-d]pyrimidine]-4'-yl]piperazin-2-yl]acetonitrile
SMILESC=C(F)C(=O)N1CCN(c2nc(OC[C@@H]3CCCN3C)nc3c2CCC2(CCCc4ccccc42)O3)C[C@@H]1CC#N
InChIInChI=1S/C31H37FN6O3/c1-21(32)29(39)38-18-17-37(19-23(38)12-15-33)27-25-11-14-31(13-5-8-22-7-3-4-10-26(22)31)41-28(25)35-30(34-27)40-20-24-9-6-16-36(24)2/h3-4,7,10,23-24H,1,5-6,8-9,11-14,16-20H2,2H3/t23-,24-,31?/m0/s1
InChIKeyVTAYWZTUUDCESB-KUVJNVSYSA-N
XLogP3.92
TPSA94.82 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500560.67
LogP ≤ 53.92
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-[2'-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]spiro[2,3-dihydro-1H-naphthalene-4,7'-5,6-dihydropyrano[2,3-d]pyrimidine]-4'-yl]piperazin-2-yl]acetonitrile?
The IUPAC name of 2-[(2S)-1-(2-fluoroprop-2-enoyl)-4-[2'-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]spiro[2,3-dihydro-1H-naphthalene-4,7'-5,6-dihydropyrano[2,3-d]pyrimidine]-4'-yl]piperazin-2-yl]acetonitrile (CID 163374813) is 2-[(2S)-1-(2-fluoroprop-2-enoyl)-4-[2'-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]spiro[2,3-dihydro-1H-naphthalene-4,7'-5,6-dihydropyrano[2,3-d]pyrimidine]-4'-yl]piperazin-2-yl]acetonitrile.
What is the SMILES notation for 2-[(2S)-1-(2-fluoroprop-2-enoyl)-4-[2'-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]spiro[2,3-dihydro-1H-naphthalene-4,7'-5,6-dihydropyrano[2,3-d]pyrimidine]-4'-yl]piperazin-2-yl]acetonitrile?
The canonical SMILES for 2-[(2S)-1-(2-fluoroprop-2-enoyl)-4-[2'-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]spiro[2,3-dihydro-1H-naphthalene-4,7'-5,6-dihydropyrano[2,3-d]pyrimidine]-4'-yl]piperazin-2-yl]acetonitrile is C=C(F)C(=O)N1CCN(c2nc(OC[C@@H]3CCCN3C)nc3c2CCC2(CCCc4ccccc42)O3)C[C@@H]1CC#N.
What is the InChIKey of 2-[(2S)-1-(2-fluoroprop-2-enoyl)-4-[2'-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]spiro[2,3-dihydro-1H-naphthalene-4,7'-5,6-dihydropyrano[2,3-d]pyrimidine]-4'-yl]piperazin-2-yl]acetonitrile?
The InChIKey is VTAYWZTUUDCESB-KUVJNVSYSA-N. The full InChI is InChI=1S/C31H37FN6O3/c1-21(32)29(39)38-18-17-37(19-23(38)12-15-33)27-25-11-14-31(13-5-8-22-7-3-4-10-26(22)31)41-28(25)35-30(34-27)40-20-24-9-6-16-36(24)2/h3-4,7,10,23-24H,1,5-6,8-9,11-14,16-20H2,2H3/t23-,24-,31?/m0/s1.
What are the key properties of 2-[(2S)-1-(2-fluoroprop-2-enoyl)-4-[2'-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]spiro[2,3-dihydro-1H-naphthalene-4,7'-5,6-dihydropyrano[2,3-d]pyrimidine]-4'-yl]piperazin-2-yl]acetonitrile?
2-[(2S)-1-(2-fluoroprop-2-enoyl)-4-[2'-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]spiro[2,3-dihydro-1H-naphthalene-4,7'-5,6-dihydropyrano[2,3-d]pyrimidine]-4'-yl]piperazin-2-yl]acetonitrile has a molecular weight of 560.67 g/mol, XLogP of 3.92, 6 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-[2'-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]spiro[2,3-dihydro-1H-naphthalene-4,7'-5,6-dihydropyrano[2,3-d]pyrimidine]-4'-yl]piperazin-2-yl]acetonitrile is sourced from PubChem (CID 163374813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).