2-[(2S)-4-[4,4-difluoro-2'-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]spiro[2,3-dihydronaphthalene-1,7'-5,6-dihydropyrano[2,3-d]pyrimidine]-4'-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile

C31H36F2N6O3 — CID 163374759

IUPAC2-[(2S)-4-[4,4-difluoro-2'-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]spiro[2,3-dihydronaphthalene-1,7'-5,6-dihydropyrano[2,3-d]pyrimidine]-4'-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile
SMILESC=CC(=O)N1CCN(c2nc(OC[C@@H]3CCCN3C)nc3c2CCC2(CCC(F)(F)c4ccccc42)O3)C[C@@H]1CC#N
InChIInChI=1S/C31H36F2N6O3/c1-3-26(40)39-18-17-38(19-21(39)11-15-34)27-23-10-12-30(13-14-31(32,33)25-9-5-4-8-24(25)30)42-28(23)36-29(35-27)41-20-22-7-6-16-37(22)2/h3-5,8-9,21-22H,1,6-7,10-14,16-20H2,2H3/t21-,22-,30?/m0/s1
InChIKeyAQSXEFBCAYGCRX-BROTVIKASA-N
MW578.66 g/mol
LogP4.17
Rot. Bonds6

About 2-[(2S)-4-[4,4-difluoro-2'-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]spiro[2,3-dihydronaphthalene-1,7'-5,6-dihydropyrano[2,3-d]pyrimidine]-4'-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile

2-[(2S)-4-[4,4-difluoro-2'-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]spiro[2,3-dihydronaphthalene-1,7'-5,6-dihydropyrano[2,3-d]pyrimidine]-4'-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile (PubChem CID 163374759) has the molecular formula C31H36F2N6O3 and a molecular weight of 578.66 g/mol. Its IUPAC name is 2-[(2S)-4-[4,4-difluoro-2'-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]spiro[2,3-dihydronaphthalene-1,7'-5,6-dihydropyrano[2,3-d]pyrimidine]-4'-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile.

Molecular Properties

Compound Name2-[(2S)-4-[4,4-difluoro-2'-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]spiro[2,3-dihydronaphthalene-1,7'-5,6-dihydropyrano[2,3-d]pyrimidine]-4'-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile
PubChem CID163374759
Molecular FormulaC31H36F2N6O3
Molecular Weight578.66 g/mol
Exact Mass578.28
IUPAC Name2-[(2S)-4-[4,4-difluoro-2'-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]spiro[2,3-dihydronaphthalene-1,7'-5,6-dihydropyrano[2,3-d]pyrimidine]-4'-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile
SMILESC=CC(=O)N1CCN(c2nc(OC[C@@H]3CCCN3C)nc3c2CCC2(CCC(F)(F)c4ccccc42)O3)C[C@@H]1CC#N
InChIInChI=1S/C31H36F2N6O3/c1-3-26(40)39-18-17-38(19-21(39)11-15-34)27-23-10-12-30(13-14-31(32,33)25-9-5-4-8-24(25)30)42-28(23)36-29(35-27)41-20-22-7-6-16-37(22)2/h3-5,8-9,21-22H,1,6-7,10-14,16-20H2,2H3/t21-,22-,30?/m0/s1
InChIKeyAQSXEFBCAYGCRX-BROTVIKASA-N
XLogP4.17
TPSA94.82 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500578.66
LogP ≤ 54.17
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)-4-[4,4-difluoro-2'-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]spiro[2,3-dihydronaphthalene-1,7'-5,6-dihydropyrano[2,3-d]pyrimidine]-4'-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile?
The IUPAC name of 2-[(2S)-4-[4,4-difluoro-2'-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]spiro[2,3-dihydronaphthalene-1,7'-5,6-dihydropyrano[2,3-d]pyrimidine]-4'-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile (CID 163374759) is 2-[(2S)-4-[4,4-difluoro-2'-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]spiro[2,3-dihydronaphthalene-1,7'-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-[4,4-difluoro-2'-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]spiro[2,3-dihydronaphthalene-1,7'-5,6-dihydropyrano[2,3-d]pyrimidine]-4'-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile?
The canonical SMILES for 2-[(2S)-4-[4,4-difluoro-2'-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]spiro[2,3-dihydronaphthalene-1,7'-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]3CCCN3C)nc3c2CCC2(CCC(F)(F)c4ccccc42)O3)C[C@@H]1CC#N.
What is the InChIKey of 2-[(2S)-4-[4,4-difluoro-2'-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]spiro[2,3-dihydronaphthalene-1,7'-5,6-dihydropyrano[2,3-d]pyrimidine]-4'-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile?
The InChIKey is AQSXEFBCAYGCRX-BROTVIKASA-N. The full InChI is InChI=1S/C31H36F2N6O3/c1-3-26(40)39-18-17-38(19-21(39)11-15-34)27-23-10-12-30(13-14-31(32,33)25-9-5-4-8-24(25)30)42-28(23)36-29(35-27)41-20-22-7-6-16-37(22)2/h3-5,8-9,21-22H,1,6-7,10-14,16-20H2,2H3/t21-,22-,30?/m0/s1.
What are the key properties of 2-[(2S)-4-[4,4-difluoro-2'-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]spiro[2,3-dihydronaphthalene-1,7'-5,6-dihydropyrano[2,3-d]pyrimidine]-4'-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile?
2-[(2S)-4-[4,4-difluoro-2'-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]spiro[2,3-dihydronaphthalene-1,7'-5,6-dihydropyrano[2,3-d]pyrimidine]-4'-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile has a molecular weight of 578.66 g/mol, XLogP of 4.17, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2S)-4-[4,4-difluoro-2'-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]spiro[2,3-dihydronaphthalene-1,7'-5,6-dihydropyrano[2,3-d]pyrimidine]-4'-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile is sourced from PubChem (CID 163374759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).