2-[(2S)-4-[2'-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-6'-methylspiro[2,3-dihydro-1H-naphthalene-4,7'-5,8-dihydropyrido[4,3-d]pyrimidine]-4'-yl]piperazin-2-yl]acetonitrile

C31H40FN7O — CID 170367267

IUPAC2-[(2S)-4-[2'-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-6'-methylspiro[2,3-dihydro-1H-naphthalene-4,7'-5,8-dihydropyrido[4,3-d]pyrimidine]-4'-yl]piperazin-2-yl]acetonitrile
SMILESCN1Cc2c(nc(OC[C@@]34CCCN3C[C@H](F)C4)nc2N2CCN[C@@H](CC#N)C2)CC12CCCc1ccccc12
InChIInChI=1S/C31H40FN7O/c1-37-20-25-27(17-31(37)11-4-7-22-6-2-3-8-26(22)31)35-29(36-28(25)38-15-13-34-24(19-38)9-12-33)40-21-30-10-5-14-39(30)18-23(32)16-30/h2-3,6,8,23-24,34H,4-5,7,9-11,13-21H2,1H3/t23-,24+,30+,31?/m1/s1
InChIKeyBFLFNYRILZSMOT-IIPUFXFRSA-N
MW545.71 g/mol
LogP3.34
Rot. Bonds5

About 2-[(2S)-4-[2'-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-6'-methylspiro[2,3-dihydro-1H-naphthalene-4,7'-5,8-dihydropyrido[4,3-d]pyrimidine]-4'-yl]piperazin-2-yl]acetonitrile

2-[(2S)-4-[2'-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-6'-methylspiro[2,3-dihydro-1H-naphthalene-4,7'-5,8-dihydropyrido[4,3-d]pyrimidine]-4'-yl]piperazin-2-yl]acetonitrile (PubChem CID 170367267) has the molecular formula C31H40FN7O and a molecular weight of 545.71 g/mol. Its IUPAC name is 2-[(2S)-4-[2'-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-6'-methylspiro[2,3-dihydro-1H-naphthalene-4,7'-5,8-dihydropyrido[4,3-d]pyrimidine]-4'-yl]piperazin-2-yl]acetonitrile.

Molecular Properties

Compound Name2-[(2S)-4-[2'-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-6'-methylspiro[2,3-dihydro-1H-naphthalene-4,7'-5,8-dihydropyrido[4,3-d]pyrimidine]-4'-yl]piperazin-2-yl]acetonitrile
PubChem CID170367267
Molecular FormulaC31H40FN7O
Molecular Weight545.71 g/mol
Exact Mass545.33
IUPAC Name2-[(2S)-4-[2'-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-6'-methylspiro[2,3-dihydro-1H-naphthalene-4,7'-5,8-dihydropyrido[4,3-d]pyrimidine]-4'-yl]piperazin-2-yl]acetonitrile
SMILESCN1Cc2c(nc(OC[C@@]34CCCN3C[C@H](F)C4)nc2N2CCN[C@@H](CC#N)C2)CC12CCCc1ccccc12
InChIInChI=1S/C31H40FN7O/c1-37-20-25-27(17-31(37)11-4-7-22-6-2-3-8-26(22)31)35-29(36-28(25)38-15-13-34-24(19-38)9-12-33)40-21-30-10-5-14-39(30)18-23(32)16-30/h2-3,6,8,23-24,34H,4-5,7,9-11,13-21H2,1H3/t23-,24+,30+,31?/m1/s1
InChIKeyBFLFNYRILZSMOT-IIPUFXFRSA-N
XLogP3.34
TPSA80.55 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500545.71
LogP ≤ 53.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 2-[(2S)-4-[2'-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-6'-methylspiro[2,3-dihydro-1H-naphthalene-4,7'-5,8-dihydropyrido[4,3-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)-4-[2'-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-6'-methylspiro[2,3-dihydro-1H-naphthalene-4,7'-5,8-dihydropyrido[4,3-d]pyrimidine]-4'-yl]piperazin-2-yl]acetonitrile?
The IUPAC name of 2-[(2S)-4-[2'-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-6'-methylspiro[2,3-dihydro-1H-naphthalene-4,7'-5,8-dihydropyrido[4,3-d]pyrimidine]-4'-yl]piperazin-2-yl]acetonitrile (CID 170367267) is 2-[(2S)-4-[2'-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-6'-methylspiro[2,3-dihydro-1H-naphthalene-4,7'-5,8-dihydropyrido[4,3-d]pyrimidine]-4'-yl]piperazin-2-yl]acetonitrile.
What is the SMILES notation for 2-[(2S)-4-[2'-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-6'-methylspiro[2,3-dihydro-1H-naphthalene-4,7'-5,8-dihydropyrido[4,3-d]pyrimidine]-4'-yl]piperazin-2-yl]acetonitrile?
The canonical SMILES for 2-[(2S)-4-[2'-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-6'-methylspiro[2,3-dihydro-1H-naphthalene-4,7'-5,8-dihydropyrido[4,3-d]pyrimidine]-4'-yl]piperazin-2-yl]acetonitrile is CN1Cc2c(nc(OC[C@@]34CCCN3C[C@H](F)C4)nc2N2CCN[C@@H](CC#N)C2)CC12CCCc1ccccc12.
What is the InChIKey of 2-[(2S)-4-[2'-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-6'-methylspiro[2,3-dihydro-1H-naphthalene-4,7'-5,8-dihydropyrido[4,3-d]pyrimidine]-4'-yl]piperazin-2-yl]acetonitrile?
The InChIKey is BFLFNYRILZSMOT-IIPUFXFRSA-N. The full InChI is InChI=1S/C31H40FN7O/c1-37-20-25-27(17-31(37)11-4-7-22-6-2-3-8-26(22)31)35-29(36-28(25)38-15-13-34-24(19-38)9-12-33)40-21-30-10-5-14-39(30)18-23(32)16-30/h2-3,6,8,23-24,34H,4-5,7,9-11,13-21H2,1H3/t23-,24+,30+,31?/m1/s1.
What are the key properties of 2-[(2S)-4-[2'-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-6'-methylspiro[2,3-dihydro-1H-naphthalene-4,7'-5,8-dihydropyrido[4,3-d]pyrimidine]-4'-yl]piperazin-2-yl]acetonitrile?
2-[(2S)-4-[2'-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-6'-methylspiro[2,3-dihydro-1H-naphthalene-4,7'-5,8-dihydropyrido[4,3-d]pyrimidine]-4'-yl]piperazin-2-yl]acetonitrile has a molecular weight of 545.71 g/mol, XLogP of 3.34, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2S)-4-[2'-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-6'-methylspiro[2,3-dihydro-1H-naphthalene-4,7'-5,8-dihydropyrido[4,3-d]pyrimidine]-4'-yl]piperazin-2-yl]acetonitrile is sourced from PubChem (CID 170367267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).