2-[(2S)-4-[(4S)-2'-[[(2S)-1-ethylpyrrolidin-2-yl]methoxy]spiro[2,3-dihydro-1H-naphthalene-4,7'-5,6-dihydropyrano[2,3-d]pyrimidine]-4'-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile

C32H40N6O3 — CID 171904196

IUPAC2-[(2S)-4-[(4S)-2'-[[(2S)-1-ethylpyrrolidin-2-yl]methoxy]spiro[2,3-dihydro-1H-naphthalene-4,7'-5,6-dihydropyrano[2,3-d]pyrimidine]-4'-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile
SMILESC=CC(=O)N1CCN(c2nc(OC[C@@H]3CCCN3CC)nc3c2CC[C@]2(CCCc4ccccc42)O3)C[C@@H]1CC#N
InChIInChI=1S/C32H40N6O3/c1-3-28(39)38-20-19-37(21-24(38)14-17-33)29-26-13-16-32(15-7-10-23-9-5-6-12-27(23)32)41-30(26)35-31(34-29)40-22-25-11-8-18-36(25)4-2/h3,5-6,9,12,24-25H,1,4,7-8,10-11,13-16,18-22H2,2H3/t24-,25-,32-/m0/s1
InChIKeyJSQPBASWVLCXLF-CAHKVJEUSA-N
MW556.71 g/mol
LogP4.01
Rot. Bonds7

About 2-[(2S)-4-[(4S)-2'-[[(2S)-1-ethylpyrrolidin-2-yl]methoxy]spiro[2,3-dihydro-1H-naphthalene-4,7'-5,6-dihydropyrano[2,3-d]pyrimidine]-4'-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile

2-[(2S)-4-[(4S)-2'-[[(2S)-1-ethylpyrrolidin-2-yl]methoxy]spiro[2,3-dihydro-1H-naphthalene-4,7'-5,6-dihydropyrano[2,3-d]pyrimidine]-4'-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile (PubChem CID 171904196) has the molecular formula C32H40N6O3 and a molecular weight of 556.71 g/mol. Its IUPAC name is 2-[(2S)-4-[(4S)-2'-[[(2S)-1-ethylpyrrolidin-2-yl]methoxy]spiro[2,3-dihydro-1H-naphthalene-4,7'-5,6-dihydropyrano[2,3-d]pyrimidine]-4'-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile.

Molecular Properties

Compound Name2-[(2S)-4-[(4S)-2'-[[(2S)-1-ethylpyrrolidin-2-yl]methoxy]spiro[2,3-dihydro-1H-naphthalene-4,7'-5,6-dihydropyrano[2,3-d]pyrimidine]-4'-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile
PubChem CID171904196
Molecular FormulaC32H40N6O3
Molecular Weight556.71 g/mol
Exact Mass556.32
IUPAC Name2-[(2S)-4-[(4S)-2'-[[(2S)-1-ethylpyrrolidin-2-yl]methoxy]spiro[2,3-dihydro-1H-naphthalene-4,7'-5,6-dihydropyrano[2,3-d]pyrimidine]-4'-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile
SMILESC=CC(=O)N1CCN(c2nc(OC[C@@H]3CCCN3CC)nc3c2CC[C@]2(CCCc4ccccc42)O3)C[C@@H]1CC#N
InChIInChI=1S/C32H40N6O3/c1-3-28(39)38-20-19-37(21-24(38)14-17-33)29-26-13-16-32(15-7-10-23-9-5-6-12-27(23)32)41-30(26)35-31(34-29)40-22-25-11-8-18-36(25)4-2/h3,5-6,9,12,24-25H,1,4,7-8,10-11,13-16,18-22H2,2H3/t24-,25-,32-/m0/s1
InChIKeyJSQPBASWVLCXLF-CAHKVJEUSA-N
XLogP4.01
TPSA94.82 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500556.71
LogP ≤ 54.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 2-[(2S)-4-[(4S)-2'-[[(2S)-1-ethylpyrrolidin-2-yl]methoxy]spiro[2,3-dihydro-1H-naphthalene-4,7'-5,6-dihydropyrano[2,3-d]pyrimidine]-4'-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-[4-[2'-[[(2S)-1-ethylpyrrolidin-2-yl]methoxy]spiro[2,3-dihydro-1H-naphthalene-4,7'-5,6-dihydropyrano[2,3-d]pyrimidine]-4'-yl]piperazin-1-yl]prop-2-en-1-one
CID 163374840
2-[(2S)-4-[2'-[[1-[(dimethylamino)methyl]cyclopropyl]methoxy]spiro[2,3-dihydro-1H-naphthalene-4,7'-5,6-dihydropyrano[2,3-d]pyrimidine]-4'-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile
CID 171430074
2-[(2S)-4-[3-methyl-2'-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]spiro[2,3-dihydro-1H-naphthalene-4,7'-5,6-dihydropyrano[2,3-d]pyrimidine]-4'-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile
CID 163374765
acetonitrile;2'-[[(2S)-1-ethylpyrrolidin-2-yl]methoxy]-4'-piperazin-1-ylspiro[2,3-dihydro-1H-naphthalene-4,7'-5,6-dihydropyrano[2,3-d]pyrimidine]
CID 163374746
2-[(2S)-4-[(2R,3S)-2-methyl-2'-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]spiro[1,2-dihydroindene-3,7'-5,6-dihydropyrano[2,3-d]pyrimidine]-4'-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile
CID 171904214
2-[(2S)-4-[(2S,3S)-2-methyl-2'-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]spiro[1,2-dihydroindene-3,7'-5,6-dihydropyrano[2,3-d]pyrimidine]-4'-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile
CID 171904215
2'-[[(2S)-1-ethylpyrrolidin-2-yl]methoxy]-4'-piperazin-1-ylspiro[2,3-dihydro-1H-naphthalene-4,7'-5,6-dihydropyrano[2,3-d]pyrimidine]
CID 163374747
acetonitrile;1-[4-(2'-ethoxyspiro[2,3-dihydro-1H-naphthalene-4,7'-5,6-dihydropyrano[2,3-d]pyrimidine]-4'-yl)piperazin-1-yl]prop-2-en-1-one;1-methylpyrrolidine
CID 163374786
(2S)-2-(cyanomethyl)-4-[2'-[3-(dimethylamino)azetidin-1-yl]spiro[2,3-dihydro-1H-naphthalene-4,7'-5,6-dihydropyrano[2,3-d]pyrimidine]-4'-yl]piperazine-1-carboxylic acid
CID 174225809
2-[(2S)-4-[2'-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-2-oxospiro[1,3-dihydroisothiochromene-4,7'-6,8-dihydro-5H-quinazoline]-4'-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile
CID 166651950
2-[(2S)-4-[(4S)-6-chloro-2'-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]spiro[2,3-dihydro-1H-naphthalene-4,7'-6,8-dihydro-5H-quinazoline]-4'-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile
CID 167092609
benzyl (2S)-2-(cyanomethyl)-4-(2'-cyanospiro[2,3-dihydro-1H-naphthalene-4,7'-5,6-dihydropyrano[2,3-d]pyrimidine]-4'-yl)piperazine-1-carboxylate
CID 171430073

Frequently Asked Questions

What is the IUPAC name of 2-[(2S)-4-[(4S)-2'-[[(2S)-1-ethylpyrrolidin-2-yl]methoxy]spiro[2,3-dihydro-1H-naphthalene-4,7'-5,6-dihydropyrano[2,3-d]pyrimidine]-4'-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile?
The IUPAC name of 2-[(2S)-4-[(4S)-2'-[[(2S)-1-ethylpyrrolidin-2-yl]methoxy]spiro[2,3-dihydro-1H-naphthalene-4,7'-5,6-dihydropyrano[2,3-d]pyrimidine]-4'-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile (CID 171904196) is 2-[(2S)-4-[(4S)-2'-[[(2S)-1-ethylpyrrolidin-2-yl]methoxy]spiro[2,3-dihydro-1H-naphthalene-4,7'-5,6-dihydropyrano[2,3-d]pyrimidine]-4'-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile.
What is the SMILES notation for 2-[(2S)-4-[(4S)-2'-[[(2S)-1-ethylpyrrolidin-2-yl]methoxy]spiro[2,3-dihydro-1H-naphthalene-4,7'-5,6-dihydropyrano[2,3-d]pyrimidine]-4'-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile?
The canonical SMILES for 2-[(2S)-4-[(4S)-2'-[[(2S)-1-ethylpyrrolidin-2-yl]methoxy]spiro[2,3-dihydro-1H-naphthalene-4,7'-5,6-dihydropyrano[2,3-d]pyrimidine]-4'-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile is C=CC(=O)N1CCN(c2nc(OC[C@@H]3CCCN3CC)nc3c2CC[C@]2(CCCc4ccccc42)O3)C[C@@H]1CC#N.
What is the InChIKey of 2-[(2S)-4-[(4S)-2'-[[(2S)-1-ethylpyrrolidin-2-yl]methoxy]spiro[2,3-dihydro-1H-naphthalene-4,7'-5,6-dihydropyrano[2,3-d]pyrimidine]-4'-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile?
The InChIKey is JSQPBASWVLCXLF-CAHKVJEUSA-N. The full InChI is InChI=1S/C32H40N6O3/c1-3-28(39)38-20-19-37(21-24(38)14-17-33)29-26-13-16-32(15-7-10-23-9-5-6-12-27(23)32)41-30(26)35-31(34-29)40-22-25-11-8-18-36(25)4-2/h3,5-6,9,12,24-25H,1,4,7-8,10-11,13-16,18-22H2,2H3/t24-,25-,32-/m0/s1.
What are the key properties of 2-[(2S)-4-[(4S)-2'-[[(2S)-1-ethylpyrrolidin-2-yl]methoxy]spiro[2,3-dihydro-1H-naphthalene-4,7'-5,6-dihydropyrano[2,3-d]pyrimidine]-4'-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile?
2-[(2S)-4-[(4S)-2'-[[(2S)-1-ethylpyrrolidin-2-yl]methoxy]spiro[2,3-dihydro-1H-naphthalene-4,7'-5,6-dihydropyrano[2,3-d]pyrimidine]-4'-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile has a molecular weight of 556.71 g/mol, XLogP of 4.01, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2S)-4-[(4S)-2'-[[(2S)-1-ethylpyrrolidin-2-yl]methoxy]spiro[2,3-dihydro-1H-naphthalene-4,7'-5,6-dihydropyrano[2,3-d]pyrimidine]-4'-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile is sourced from PubChem (CID 171904196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).