2-[(2S)-4-[7-(5-fluoronaphthalen-1-yl)-2-[(1-methylpyrrolidin-2-yl)methoxy]-6,7-dihydro-5H-pyrano[2,3-d]pyrimidin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile

C32H35FN6O3 — CID 174158834

IUPAC2-[(2S)-4-[7-(5-fluoronaphthalen-1-yl)-2-[(1-methylpyrrolidin-2-yl)methoxy]-6,7-dihydro-5H-pyrano[2,3-d]pyrimidin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile
SMILESC=CC(=O)N1CCN(c2nc(OCC3CCCN3C)nc3c2CCC(c2cccc4c(F)cccc24)O3)C[C@@H]1CC#N
InChIInChI=1S/C32H35FN6O3/c1-3-29(40)39-18-17-38(19-21(39)14-15-34)30-26-12-13-28(25-10-4-9-24-23(25)8-5-11-27(24)33)42-31(26)36-32(35-30)41-20-22-7-6-16-37(22)2/h3-5,8-11,21-22,28H,1,6-7,12-14,16-20H2,2H3/t21-,22?,28?/m0/s1
InChIKeyCZVOVGVKQFVBNZ-MVHBVBLISA-N
MW570.67 g/mol
LogP4.43
Rot. Bonds7

About 2-[(2S)-4-[7-(5-fluoronaphthalen-1-yl)-2-[(1-methylpyrrolidin-2-yl)methoxy]-6,7-dihydro-5H-pyrano[2,3-d]pyrimidin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile

2-[(2S)-4-[7-(5-fluoronaphthalen-1-yl)-2-[(1-methylpyrrolidin-2-yl)methoxy]-6,7-dihydro-5H-pyrano[2,3-d]pyrimidin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile (PubChem CID 174158834) has the molecular formula C32H35FN6O3 and a molecular weight of 570.67 g/mol. Its IUPAC name is 2-[(2S)-4-[7-(5-fluoronaphthalen-1-yl)-2-[(1-methylpyrrolidin-2-yl)methoxy]-6,7-dihydro-5H-pyrano[2,3-d]pyrimidin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile.

Molecular Properties

Compound Name2-[(2S)-4-[7-(5-fluoronaphthalen-1-yl)-2-[(1-methylpyrrolidin-2-yl)methoxy]-6,7-dihydro-5H-pyrano[2,3-d]pyrimidin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile
PubChem CID174158834
Molecular FormulaC32H35FN6O3
Molecular Weight570.67 g/mol
Exact Mass570.28
IUPAC Name2-[(2S)-4-[7-(5-fluoronaphthalen-1-yl)-2-[(1-methylpyrrolidin-2-yl)methoxy]-6,7-dihydro-5H-pyrano[2,3-d]pyrimidin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile
SMILESC=CC(=O)N1CCN(c2nc(OCC3CCCN3C)nc3c2CCC(c2cccc4c(F)cccc24)O3)C[C@@H]1CC#N
InChIInChI=1S/C32H35FN6O3/c1-3-29(40)39-18-17-38(19-21(39)14-15-34)30-26-12-13-28(25-10-4-9-24-23(25)8-5-11-27(24)33)42-31(26)36-32(35-30)41-20-22-7-6-16-37(22)2/h3-5,8-11,21-22,28H,1,6-7,12-14,16-20H2,2H3/t21-,22?,28?/m0/s1
InChIKeyCZVOVGVKQFVBNZ-MVHBVBLISA-N
XLogP4.43
TPSA94.82 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500570.67
LogP ≤ 54.43
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-[7-(5-fluoronaphthalen-1-yl)-2-[(1-methylpyrrolidin-2-yl)methoxy]-6,7-dihydro-5H-pyrano[2,3-d]pyrimidin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[(2S)-4-[7-(5-fluoronaphthalen-1-yl)-2-[(1-methylpyrrolidin-2-yl)methoxy]-6,7-dihydro-5H-pyrano[2,3-d]pyrimidin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile?
The IUPAC name of 2-[(2S)-4-[7-(5-fluoronaphthalen-1-yl)-2-[(1-methylpyrrolidin-2-yl)methoxy]-6,7-dihydro-5H-pyrano[2,3-d]pyrimidin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile (CID 174158834) is 2-[(2S)-4-[7-(5-fluoronaphthalen-1-yl)-2-[(1-methylpyrrolidin-2-yl)methoxy]-6,7-dihydro-5H-pyrano[2,3-d]pyrimidin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile.
What is the SMILES notation for 2-[(2S)-4-[7-(5-fluoronaphthalen-1-yl)-2-[(1-methylpyrrolidin-2-yl)methoxy]-6,7-dihydro-5H-pyrano[2,3-d]pyrimidin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile?
The canonical SMILES for 2-[(2S)-4-[7-(5-fluoronaphthalen-1-yl)-2-[(1-methylpyrrolidin-2-yl)methoxy]-6,7-dihydro-5H-pyrano[2,3-d]pyrimidin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile is C=CC(=O)N1CCN(c2nc(OCC3CCCN3C)nc3c2CCC(c2cccc4c(F)cccc24)O3)C[C@@H]1CC#N.
What is the InChIKey of 2-[(2S)-4-[7-(5-fluoronaphthalen-1-yl)-2-[(1-methylpyrrolidin-2-yl)methoxy]-6,7-dihydro-5H-pyrano[2,3-d]pyrimidin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile?
The InChIKey is CZVOVGVKQFVBNZ-MVHBVBLISA-N. The full InChI is InChI=1S/C32H35FN6O3/c1-3-29(40)39-18-17-38(19-21(39)14-15-34)30-26-12-13-28(25-10-4-9-24-23(25)8-5-11-27(24)33)42-31(26)36-32(35-30)41-20-22-7-6-16-37(22)2/h3-5,8-11,21-22,28H,1,6-7,12-14,16-20H2,2H3/t21-,22?,28?/m0/s1.
What are the key properties of 2-[(2S)-4-[7-(5-fluoronaphthalen-1-yl)-2-[(1-methylpyrrolidin-2-yl)methoxy]-6,7-dihydro-5H-pyrano[2,3-d]pyrimidin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile?
2-[(2S)-4-[7-(5-fluoronaphthalen-1-yl)-2-[(1-methylpyrrolidin-2-yl)methoxy]-6,7-dihydro-5H-pyrano[2,3-d]pyrimidin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile has a molecular weight of 570.67 g/mol, XLogP of 4.43, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2S)-4-[7-(5-fluoronaphthalen-1-yl)-2-[(1-methylpyrrolidin-2-yl)methoxy]-6,7-dihydro-5H-pyrano[2,3-d]pyrimidin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile is sourced from PubChem (CID 174158834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).