2-[(2S)-4-[6-[(1-ethyl-3,4-dihydro-2H-naphthalen-1-yl)methyl]-2-[[(2S,4R)-4-fluoro-1-methylpyrrolidin-2-yl]methoxy]-5-methylpyrimidin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile

C33H43FN6O2 — CID 167122600

IUPAC2-[(2S)-4-[6-[(1-ethyl-3,4-dihydro-2H-naphthalen-1-yl)methyl]-2-[[(2S,4R)-4-fluoro-1-methylpyrrolidin-2-yl]methoxy]-5-methylpyrimidin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile
SMILESC=CC(=O)N1CCN(c2nc(OC[C@@H]3C[C@@H](F)CN3C)nc(CC3(CC)CCCc4ccccc43)c2C)C[C@@H]1CC#N
InChIInChI=1S/C33H43FN6O2/c1-5-30(41)40-17-16-39(21-26(40)13-15-35)31-23(3)29(36-32(37-31)42-22-27-18-25(34)20-38(27)4)19-33(6-2)14-9-11-24-10-7-8-12-28(24)33/h5,7-8,10,12,25-27H,1,6,9,11,13-14,16-22H2,2-4H3/t25-,26+,27+,33?/m1/s1
InChIKeyDYWBKDWHROTHRY-YGHMOVAMSA-N
MW574.75 g/mol
LogP4.55
Rot. Bonds9

About 2-[(2S)-4-[6-[(1-ethyl-3,4-dihydro-2H-naphthalen-1-yl)methyl]-2-[[(2S,4R)-4-fluoro-1-methylpyrrolidin-2-yl]methoxy]-5-methylpyrimidin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile

2-[(2S)-4-[6-[(1-ethyl-3,4-dihydro-2H-naphthalen-1-yl)methyl]-2-[[(2S,4R)-4-fluoro-1-methylpyrrolidin-2-yl]methoxy]-5-methylpyrimidin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile (PubChem CID 167122600) has the molecular formula C33H43FN6O2 and a molecular weight of 574.75 g/mol. Its IUPAC name is 2-[(2S)-4-[6-[(1-ethyl-3,4-dihydro-2H-naphthalen-1-yl)methyl]-2-[[(2S,4R)-4-fluoro-1-methylpyrrolidin-2-yl]methoxy]-5-methylpyrimidin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile.

Molecular Properties

Compound Name2-[(2S)-4-[6-[(1-ethyl-3,4-dihydro-2H-naphthalen-1-yl)methyl]-2-[[(2S,4R)-4-fluoro-1-methylpyrrolidin-2-yl]methoxy]-5-methylpyrimidin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile
PubChem CID167122600
Molecular FormulaC33H43FN6O2
Molecular Weight574.75 g/mol
Exact Mass574.34
IUPAC Name2-[(2S)-4-[6-[(1-ethyl-3,4-dihydro-2H-naphthalen-1-yl)methyl]-2-[[(2S,4R)-4-fluoro-1-methylpyrrolidin-2-yl]methoxy]-5-methylpyrimidin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile
SMILESC=CC(=O)N1CCN(c2nc(OC[C@@H]3C[C@@H](F)CN3C)nc(CC3(CC)CCCc4ccccc43)c2C)C[C@@H]1CC#N
InChIInChI=1S/C33H43FN6O2/c1-5-30(41)40-17-16-39(21-26(40)13-15-35)31-23(3)29(36-32(37-31)42-22-27-18-25(34)20-38(27)4)19-33(6-2)14-9-11-24-10-7-8-12-28(24)33/h5,7-8,10,12,25-27H,1,6,9,11,13-14,16-22H2,2-4H3/t25-,26+,27+,33?/m1/s1
InChIKeyDYWBKDWHROTHRY-YGHMOVAMSA-N
XLogP4.55
TPSA85.59 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500574.75
LogP ≤ 54.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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-[6-[(1-ethyl-3,4-dihydro-2H-naphthalen-1-yl)methyl]-2-[[(2S,4R)-4-fluoro-1-methylpyrrolidin-2-yl]methoxy]-5-methylpyrimidin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile?
The IUPAC name of 2-[(2S)-4-[6-[(1-ethyl-3,4-dihydro-2H-naphthalen-1-yl)methyl]-2-[[(2S,4R)-4-fluoro-1-methylpyrrolidin-2-yl]methoxy]-5-methylpyrimidin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile (CID 167122600) is 2-[(2S)-4-[6-[(1-ethyl-3,4-dihydro-2H-naphthalen-1-yl)methyl]-2-[[(2S,4R)-4-fluoro-1-methylpyrrolidin-2-yl]methoxy]-5-methylpyrimidin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile.
What is the SMILES notation for 2-[(2S)-4-[6-[(1-ethyl-3,4-dihydro-2H-naphthalen-1-yl)methyl]-2-[[(2S,4R)-4-fluoro-1-methylpyrrolidin-2-yl]methoxy]-5-methylpyrimidin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile?
The canonical SMILES for 2-[(2S)-4-[6-[(1-ethyl-3,4-dihydro-2H-naphthalen-1-yl)methyl]-2-[[(2S,4R)-4-fluoro-1-methylpyrrolidin-2-yl]methoxy]-5-methylpyrimidin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile is C=CC(=O)N1CCN(c2nc(OC[C@@H]3C[C@@H](F)CN3C)nc(CC3(CC)CCCc4ccccc43)c2C)C[C@@H]1CC#N.
What is the InChIKey of 2-[(2S)-4-[6-[(1-ethyl-3,4-dihydro-2H-naphthalen-1-yl)methyl]-2-[[(2S,4R)-4-fluoro-1-methylpyrrolidin-2-yl]methoxy]-5-methylpyrimidin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile?
The InChIKey is DYWBKDWHROTHRY-YGHMOVAMSA-N. The full InChI is InChI=1S/C33H43FN6O2/c1-5-30(41)40-17-16-39(21-26(40)13-15-35)31-23(3)29(36-32(37-31)42-22-27-18-25(34)20-38(27)4)19-33(6-2)14-9-11-24-10-7-8-12-28(24)33/h5,7-8,10,12,25-27H,1,6,9,11,13-14,16-22H2,2-4H3/t25-,26+,27+,33?/m1/s1.
What are the key properties of 2-[(2S)-4-[6-[(1-ethyl-3,4-dihydro-2H-naphthalen-1-yl)methyl]-2-[[(2S,4R)-4-fluoro-1-methylpyrrolidin-2-yl]methoxy]-5-methylpyrimidin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile?
2-[(2S)-4-[6-[(1-ethyl-3,4-dihydro-2H-naphthalen-1-yl)methyl]-2-[[(2S,4R)-4-fluoro-1-methylpyrrolidin-2-yl]methoxy]-5-methylpyrimidin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile has a molecular weight of 574.75 g/mol, XLogP of 4.55, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2S)-4-[6-[(1-ethyl-3,4-dihydro-2H-naphthalen-1-yl)methyl]-2-[[(2S,4R)-4-fluoro-1-methylpyrrolidin-2-yl]methoxy]-5-methylpyrimidin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile is sourced from PubChem (CID 167122600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).