2-[(2S)-4-[2-[[(2R,4R)-4-fluoro-1-methylpyrrolidin-2-yl]methoxy]-7-(8-methylnaphthalen-1-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-[(E)-4-methoxybut-2-enoyl]piperazin-2-yl]acetonitrile

C35H42FN7O3 — CID 138611065

IUPAC2-[(2S)-4-[2-[[(2R,4R)-4-fluoro-1-methylpyrrolidin-2-yl]methoxy]-7-(8-methylnaphthalen-1-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-[(E)-4-methoxybut-2-enoyl]piperazin-2-yl]acetonitrile
SMILESCOC/C=C/C(=O)N1CCN(c2nc(OC[C@H]3C[C@@H](F)CN3C)nc3c2CCN(c2cccc4cccc(C)c24)C3)C[C@@H]1CC#N
InChIInChI=1S/C35H42FN7O3/c1-24-7-4-8-25-9-5-10-31(33(24)25)41-15-13-29-30(22-41)38-35(46-23-28-19-26(36)20-40(28)2)39-34(29)42-16-17-43(27(21-42)12-14-37)32(44)11-6-18-45-3/h4-11,26-28H,12-13,15-23H2,1-3H3/b11-6+/t26-,27+,28-/m1/s1
InChIKeyWOMFRYZIEWAKDJ-ORKYREDDSA-N
MW627.77 g/mol
LogP4.06
Rot. Bonds9

About 2-[(2S)-4-[2-[[(2R,4R)-4-fluoro-1-methylpyrrolidin-2-yl]methoxy]-7-(8-methylnaphthalen-1-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-[(E)-4-methoxybut-2-enoyl]piperazin-2-yl]acetonitrile

2-[(2S)-4-[2-[[(2R,4R)-4-fluoro-1-methylpyrrolidin-2-yl]methoxy]-7-(8-methylnaphthalen-1-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-[(E)-4-methoxybut-2-enoyl]piperazin-2-yl]acetonitrile (PubChem CID 138611065) has the molecular formula C35H42FN7O3 and a molecular weight of 627.77 g/mol. Its IUPAC name is 2-[(2S)-4-[2-[[(2R,4R)-4-fluoro-1-methylpyrrolidin-2-yl]methoxy]-7-(8-methylnaphthalen-1-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-[(E)-4-methoxybut-2-enoyl]piperazin-2-yl]acetonitrile.

Molecular Properties

Compound Name2-[(2S)-4-[2-[[(2R,4R)-4-fluoro-1-methylpyrrolidin-2-yl]methoxy]-7-(8-methylnaphthalen-1-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-[(E)-4-methoxybut-2-enoyl]piperazin-2-yl]acetonitrile
PubChem CID138611065
Molecular FormulaC35H42FN7O3
Molecular Weight627.77 g/mol
Exact Mass627.33
IUPAC Name2-[(2S)-4-[2-[[(2R,4R)-4-fluoro-1-methylpyrrolidin-2-yl]methoxy]-7-(8-methylnaphthalen-1-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-[(E)-4-methoxybut-2-enoyl]piperazin-2-yl]acetonitrile
SMILESCOC/C=C/C(=O)N1CCN(c2nc(OC[C@H]3C[C@@H](F)CN3C)nc3c2CCN(c2cccc4cccc(C)c24)C3)C[C@@H]1CC#N
InChIInChI=1S/C35H42FN7O3/c1-24-7-4-8-25-9-5-10-31(33(24)25)41-15-13-29-30(22-41)38-35(46-23-28-19-26(36)20-40(28)2)39-34(29)42-16-17-43(27(21-42)12-14-37)32(44)11-6-18-45-3/h4-11,26-28H,12-13,15-23H2,1-3H3/b11-6+/t26-,27+,28-/m1/s1
InChIKeyWOMFRYZIEWAKDJ-ORKYREDDSA-N
XLogP4.06
TPSA98.06 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms46
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500627.77
LogP ≤ 54.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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-[2-[[(2R,4R)-4-fluoro-1-methylpyrrolidin-2-yl]methoxy]-7-(8-methylnaphthalen-1-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-[(E)-4-methoxybut-2-enoyl]piperazin-2-yl]acetonitrile?
The IUPAC name of 2-[(2S)-4-[2-[[(2R,4R)-4-fluoro-1-methylpyrrolidin-2-yl]methoxy]-7-(8-methylnaphthalen-1-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-[(E)-4-methoxybut-2-enoyl]piperazin-2-yl]acetonitrile (CID 138611065) is 2-[(2S)-4-[2-[[(2R,4R)-4-fluoro-1-methylpyrrolidin-2-yl]methoxy]-7-(8-methylnaphthalen-1-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-[(E)-4-methoxybut-2-enoyl]piperazin-2-yl]acetonitrile.
What is the SMILES notation for 2-[(2S)-4-[2-[[(2R,4R)-4-fluoro-1-methylpyrrolidin-2-yl]methoxy]-7-(8-methylnaphthalen-1-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-[(E)-4-methoxybut-2-enoyl]piperazin-2-yl]acetonitrile?
The canonical SMILES for 2-[(2S)-4-[2-[[(2R,4R)-4-fluoro-1-methylpyrrolidin-2-yl]methoxy]-7-(8-methylnaphthalen-1-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-[(E)-4-methoxybut-2-enoyl]piperazin-2-yl]acetonitrile is COC/C=C/C(=O)N1CCN(c2nc(OC[C@H]3C[C@@H](F)CN3C)nc3c2CCN(c2cccc4cccc(C)c24)C3)C[C@@H]1CC#N.
What is the InChIKey of 2-[(2S)-4-[2-[[(2R,4R)-4-fluoro-1-methylpyrrolidin-2-yl]methoxy]-7-(8-methylnaphthalen-1-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-[(E)-4-methoxybut-2-enoyl]piperazin-2-yl]acetonitrile?
The InChIKey is WOMFRYZIEWAKDJ-ORKYREDDSA-N. The full InChI is InChI=1S/C35H42FN7O3/c1-24-7-4-8-25-9-5-10-31(33(24)25)41-15-13-29-30(22-41)38-35(46-23-28-19-26(36)20-40(28)2)39-34(29)42-16-17-43(27(21-42)12-14-37)32(44)11-6-18-45-3/h4-11,26-28H,12-13,15-23H2,1-3H3/b11-6+/t26-,27+,28-/m1/s1.
What are the key properties of 2-[(2S)-4-[2-[[(2R,4R)-4-fluoro-1-methylpyrrolidin-2-yl]methoxy]-7-(8-methylnaphthalen-1-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-[(E)-4-methoxybut-2-enoyl]piperazin-2-yl]acetonitrile?
2-[(2S)-4-[2-[[(2R,4R)-4-fluoro-1-methylpyrrolidin-2-yl]methoxy]-7-(8-methylnaphthalen-1-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-[(E)-4-methoxybut-2-enoyl]piperazin-2-yl]acetonitrile has a molecular weight of 627.77 g/mol, XLogP of 4.06, 9 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2S)-4-[2-[[(2R,4R)-4-fluoro-1-methylpyrrolidin-2-yl]methoxy]-7-(8-methylnaphthalen-1-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-[(E)-4-methoxybut-2-enoyl]piperazin-2-yl]acetonitrile is sourced from PubChem (CID 138611065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).