2-[(2S)-1-(1-hydroxyprop-2-enyl)-4-[(4R)-6'-oxospiro[2,3-dihydro-1H-naphthalene-4,7'-5,8-dihydropyrido[3,2-d]pyrimidine]-4'-yl]piperazin-2-yl]acetonitrile

C25H28N6O2 — CID 167122739

IUPAC2-[(2S)-1-(1-hydroxyprop-2-enyl)-4-[(4R)-6'-oxospiro[2,3-dihydro-1H-naphthalene-4,7'-5,8-dihydropyrido[3,2-d]pyrimidine]-4'-yl]piperazin-2-yl]acetonitrile
SMILESC=CC(O)N1CCN(c2ncnc3c2NC(=O)[C@]2(CCCc4ccccc42)C3)C[C@@H]1CC#N
InChIInChI=1S/C25H28N6O2/c1-2-21(32)31-13-12-30(15-18(31)9-11-26)23-22-20(27-16-28-23)14-25(24(33)29-22)10-5-7-17-6-3-4-8-19(17)25/h2-4,6,8,16,18,21,32H,1,5,7,9-10,12-15H2,(H,29,33)/t18-,21?,25+/m0/s1
InChIKeyLUMFQELHBKLQRQ-WXSMBBHDSA-N
MW444.54 g/mol
LogP2.15
Rot. Bonds4

About 2-[(2S)-1-(1-hydroxyprop-2-enyl)-4-[(4R)-6'-oxospiro[2,3-dihydro-1H-naphthalene-4,7'-5,8-dihydropyrido[3,2-d]pyrimidine]-4'-yl]piperazin-2-yl]acetonitrile

2-[(2S)-1-(1-hydroxyprop-2-enyl)-4-[(4R)-6'-oxospiro[2,3-dihydro-1H-naphthalene-4,7'-5,8-dihydropyrido[3,2-d]pyrimidine]-4'-yl]piperazin-2-yl]acetonitrile (PubChem CID 167122739) has the molecular formula C25H28N6O2 and a molecular weight of 444.54 g/mol. Its IUPAC name is 2-[(2S)-1-(1-hydroxyprop-2-enyl)-4-[(4R)-6'-oxospiro[2,3-dihydro-1H-naphthalene-4,7'-5,8-dihydropyrido[3,2-d]pyrimidine]-4'-yl]piperazin-2-yl]acetonitrile.

Molecular Properties

Compound Name2-[(2S)-1-(1-hydroxyprop-2-enyl)-4-[(4R)-6'-oxospiro[2,3-dihydro-1H-naphthalene-4,7'-5,8-dihydropyrido[3,2-d]pyrimidine]-4'-yl]piperazin-2-yl]acetonitrile
PubChem CID167122739
Molecular FormulaC25H28N6O2
Molecular Weight444.54 g/mol
Exact Mass444.23
IUPAC Name2-[(2S)-1-(1-hydroxyprop-2-enyl)-4-[(4R)-6'-oxospiro[2,3-dihydro-1H-naphthalene-4,7'-5,8-dihydropyrido[3,2-d]pyrimidine]-4'-yl]piperazin-2-yl]acetonitrile
SMILESC=CC(O)N1CCN(c2ncnc3c2NC(=O)[C@]2(CCCc4ccccc42)C3)C[C@@H]1CC#N
InChIInChI=1S/C25H28N6O2/c1-2-21(32)31-13-12-30(15-18(31)9-11-26)23-22-20(27-16-28-23)14-25(24(33)29-22)10-5-7-17-6-3-4-8-19(17)25/h2-4,6,8,16,18,21,32H,1,5,7,9-10,12-15H2,(H,29,33)/t18-,21?,25+/m0/s1
InChIKeyLUMFQELHBKLQRQ-WXSMBBHDSA-N
XLogP2.15
TPSA105.38 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.54
LogP ≤ 52.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

2-[(2S)-4-[(4R)-2'-[(2-methyl-3,4-dihydro-1H-isoquinolin-5-yl)oxy]-6'-oxospiro[2,3-dihydro-1H-naphthalene-4,7'-5,8-dihydropyrido[3,2-d]pyrimidine]-4'-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile
CID 175743439
2-[4-(6'-oxo-2'-pyridin-3-ylspiro[2,3-dihydro-1H-naphthalene-4,7'-5,8-dihydropyrido[3,2-d]pyrimidine]-4'-yl)-1-prop-2-enoylpiperazin-2-yl]acetonitrile
CID 167122586
tert-butyl (2S)-2-(cyanomethyl)-4-[2'-[3-(dimethylamino)azetidin-1-yl]-6'-oxospiro[2,3-dihydro-1H-naphthalene-4,7'-5,8-dihydropyrido[3,2-d]pyrimidine]-4'-yl]piperazine-1-carboxylate
CID 167122795
2-[4-(2'-methoxy-7-methyl-6'-oxospiro[2,3-dihydro-1H-naphthalene-4,7'-5,8-dihydropyrido[3,2-d]pyrimidine]-4'-yl)-1-prop-2-enoylpiperazin-2-yl]acetonitrile
CID 167122907
2-[4-(2'-methoxy-8-methyl-6'-oxospiro[2,3-dihydro-1H-naphthalene-4,7'-5,8-dihydropyrido[3,2-d]pyrimidine]-4'-yl)-1-prop-2-enoylpiperazin-2-yl]acetonitrile
CID 167122742
(4S)-4'-[(3S)-3-(aminomethyl)-4-prop-2-enoylpiperazin-1-yl]-2'-[(2-methyl-3,4-dihydro-1H-isoquinolin-5-yl)oxy]spiro[2,3-dihydro-1H-naphthalene-4,7'-5,8-dihydropyrido[3,2-d]pyrimidine]-6'-one
CID 167122836
2-[1-(1-hydroxyprop-2-enyl)-4-[2'-[(1-methylpyrrolidin-2-yl)methoxy]spiro[2,4-dihydro-1H-quinoline-3,7'-6,8-dihydro-5H-quinazoline]-4'-yl]piperazin-2-yl]acetonitrile
CID 162736823
2-[(2S)-4-[2,2-dimethyl-2'-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]spiro[1H-indene-3,7'-5,6-dihydropyrano[2,3-d]pyrimidine]-4'-yl]-1-(1-hydroxyprop-2-enyl)piperazin-2-yl]acetonitrile
CID 167080166
2-[(2S)-4-[8-chloro-6-fluoro-2'-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6'-oxospiro[2,3-dihydro-1H-naphthalene-4,7'-5,8-dihydropyrido[3,2-d]pyrimidine]-4'-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile
CID 167122746
2-[(2S)-4-[2'-[[(2S,4R)-4-fluoro-1-methylpyrrolidin-2-yl]methoxy]-5'-methyl-6'-oxospiro[2,3-dihydro-1H-naphthalene-4,7'-8H-pyrido[3,2-d]pyrimidine]-4'-yl]piperazin-2-yl]acetonitrile
CID 167122612
2-[(2S)-4-[7-fluoro-8-methyl-2'-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6'-oxospiro[2,3-dihydro-1H-naphthalene-4,7'-5,8-dihydropyrido[3,2-d]pyrimidine]-4'-yl]-1-(2-fluoroprop-2-enoyl)piperazin-2-yl]acetonitrile
CID 167122760
spiro[2,3-dihydro-1H-naphthalene-4,3'-pyrrolidine]-2',5'-dione
CID 4230334

Frequently Asked Questions

What is the IUPAC name of 2-[(2S)-1-(1-hydroxyprop-2-enyl)-4-[(4R)-6'-oxospiro[2,3-dihydro-1H-naphthalene-4,7'-5,8-dihydropyrido[3,2-d]pyrimidine]-4'-yl]piperazin-2-yl]acetonitrile?
The IUPAC name of 2-[(2S)-1-(1-hydroxyprop-2-enyl)-4-[(4R)-6'-oxospiro[2,3-dihydro-1H-naphthalene-4,7'-5,8-dihydropyrido[3,2-d]pyrimidine]-4'-yl]piperazin-2-yl]acetonitrile (CID 167122739) is 2-[(2S)-1-(1-hydroxyprop-2-enyl)-4-[(4R)-6'-oxospiro[2,3-dihydro-1H-naphthalene-4,7'-5,8-dihydropyrido[3,2-d]pyrimidine]-4'-yl]piperazin-2-yl]acetonitrile.
What is the SMILES notation for 2-[(2S)-1-(1-hydroxyprop-2-enyl)-4-[(4R)-6'-oxospiro[2,3-dihydro-1H-naphthalene-4,7'-5,8-dihydropyrido[3,2-d]pyrimidine]-4'-yl]piperazin-2-yl]acetonitrile?
The canonical SMILES for 2-[(2S)-1-(1-hydroxyprop-2-enyl)-4-[(4R)-6'-oxospiro[2,3-dihydro-1H-naphthalene-4,7'-5,8-dihydropyrido[3,2-d]pyrimidine]-4'-yl]piperazin-2-yl]acetonitrile is C=CC(O)N1CCN(c2ncnc3c2NC(=O)[C@]2(CCCc4ccccc42)C3)C[C@@H]1CC#N.
What is the InChIKey of 2-[(2S)-1-(1-hydroxyprop-2-enyl)-4-[(4R)-6'-oxospiro[2,3-dihydro-1H-naphthalene-4,7'-5,8-dihydropyrido[3,2-d]pyrimidine]-4'-yl]piperazin-2-yl]acetonitrile?
The InChIKey is LUMFQELHBKLQRQ-WXSMBBHDSA-N. The full InChI is InChI=1S/C25H28N6O2/c1-2-21(32)31-13-12-30(15-18(31)9-11-26)23-22-20(27-16-28-23)14-25(24(33)29-22)10-5-7-17-6-3-4-8-19(17)25/h2-4,6,8,16,18,21,32H,1,5,7,9-10,12-15H2,(H,29,33)/t18-,21?,25+/m0/s1.
What are the key properties of 2-[(2S)-1-(1-hydroxyprop-2-enyl)-4-[(4R)-6'-oxospiro[2,3-dihydro-1H-naphthalene-4,7'-5,8-dihydropyrido[3,2-d]pyrimidine]-4'-yl]piperazin-2-yl]acetonitrile?
2-[(2S)-1-(1-hydroxyprop-2-enyl)-4-[(4R)-6'-oxospiro[2,3-dihydro-1H-naphthalene-4,7'-5,8-dihydropyrido[3,2-d]pyrimidine]-4'-yl]piperazin-2-yl]acetonitrile has a molecular weight of 444.54 g/mol, XLogP of 2.15, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2S)-1-(1-hydroxyprop-2-enyl)-4-[(4R)-6'-oxospiro[2,3-dihydro-1H-naphthalene-4,7'-5,8-dihydropyrido[3,2-d]pyrimidine]-4'-yl]piperazin-2-yl]acetonitrile is sourced from PubChem (CID 167122739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).