(E)-1-[4-[7-(8-chloronaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]-4-(3-fluoropyrrolidin-1-yl)-2-methylbut-2-en-1-one

C36H45ClFN7O2 — CID 138637935

IUPAC(E)-1-[4-[7-(8-chloronaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]-4-(3-fluoropyrrolidin-1-yl)-2-methylbut-2-en-1-one
SMILESC/C(=C\CN1CCC(F)C1)C(=O)N1CCN(c2nc(OC[C@@H]3CCCN3C)nc3c2CCN(c2cccc4cccc(Cl)c24)C3)CC1
InChIInChI=1S/C36H45ClFN7O2/c1-25(11-15-42-16-12-27(38)22-42)35(46)44-20-18-43(19-21-44)34-29-13-17-45(32-10-4-7-26-6-3-9-30(37)33(26)32)23-31(29)39-36(40-34)47-24-28-8-5-14-41(28)2/h3-4,6-7,9-11,27-28H,5,8,12-24H2,1-2H3/b25-11+/t27?,28-/m0/s1
InChIKeyWMJPJQDQGKARHZ-NPAKHRTJSA-N
MW662.25 g/mol
LogP4.96
Rot. Bonds8

About (E)-1-[4-[7-(8-chloronaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]-4-(3-fluoropyrrolidin-1-yl)-2-methylbut-2-en-1-one

(E)-1-[4-[7-(8-chloronaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]-4-(3-fluoropyrrolidin-1-yl)-2-methylbut-2-en-1-one (PubChem CID 138637935) has the molecular formula C36H45ClFN7O2 and a molecular weight of 662.25 g/mol. Its IUPAC name is (E)-1-[4-[7-(8-chloronaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]-4-(3-fluoropyrrolidin-1-yl)-2-methylbut-2-en-1-one.

Molecular Properties

Compound Name(E)-1-[4-[7-(8-chloronaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]-4-(3-fluoropyrrolidin-1-yl)-2-methylbut-2-en-1-one
PubChem CID138637935
Molecular FormulaC36H45ClFN7O2
Molecular Weight662.25 g/mol
Exact Mass661.33
IUPAC Name(E)-1-[4-[7-(8-chloronaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]-4-(3-fluoropyrrolidin-1-yl)-2-methylbut-2-en-1-one
SMILESC/C(=C\CN1CCC(F)C1)C(=O)N1CCN(c2nc(OC[C@@H]3CCCN3C)nc3c2CCN(c2cccc4cccc(Cl)c24)C3)CC1
InChIInChI=1S/C36H45ClFN7O2/c1-25(11-15-42-16-12-27(38)22-42)35(46)44-20-18-43(19-21-44)34-29-13-17-45(32-10-4-7-26-6-3-9-30(37)33(26)32)23-31(29)39-36(40-34)47-24-28-8-5-14-41(28)2/h3-4,6-7,9-11,27-28H,5,8,12-24H2,1-2H3/b25-11+/t27?,28-/m0/s1
InChIKeyWMJPJQDQGKARHZ-NPAKHRTJSA-N
XLogP4.96
TPSA68.28 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms47
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500662.25
LogP ≤ 54.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze (E)-1-[4-[7-(8-chloronaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]-4-(3-fluoropyrrolidin-1-yl)-2-methylbut-2-en-1-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (E)-1-[4-[7-(8-chloronaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]-4-(3-fluoropyrrolidin-1-yl)-2-methylbut-2-en-1-one?
The IUPAC name of (E)-1-[4-[7-(8-chloronaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]-4-(3-fluoropyrrolidin-1-yl)-2-methylbut-2-en-1-one (CID 138637935) is (E)-1-[4-[7-(8-chloronaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]-4-(3-fluoropyrrolidin-1-yl)-2-methylbut-2-en-1-one.
What is the SMILES notation for (E)-1-[4-[7-(8-chloronaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]-4-(3-fluoropyrrolidin-1-yl)-2-methylbut-2-en-1-one?
The canonical SMILES for (E)-1-[4-[7-(8-chloronaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]-4-(3-fluoropyrrolidin-1-yl)-2-methylbut-2-en-1-one is C/C(=C\CN1CCC(F)C1)C(=O)N1CCN(c2nc(OC[C@@H]3CCCN3C)nc3c2CCN(c2cccc4cccc(Cl)c24)C3)CC1.
What is the InChIKey of (E)-1-[4-[7-(8-chloronaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]-4-(3-fluoropyrrolidin-1-yl)-2-methylbut-2-en-1-one?
The InChIKey is WMJPJQDQGKARHZ-NPAKHRTJSA-N. The full InChI is InChI=1S/C36H45ClFN7O2/c1-25(11-15-42-16-12-27(38)22-42)35(46)44-20-18-43(19-21-44)34-29-13-17-45(32-10-4-7-26-6-3-9-30(37)33(26)32)23-31(29)39-36(40-34)47-24-28-8-5-14-41(28)2/h3-4,6-7,9-11,27-28H,5,8,12-24H2,1-2H3/b25-11+/t27?,28-/m0/s1.
What are the key properties of (E)-1-[4-[7-(8-chloronaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]-4-(3-fluoropyrrolidin-1-yl)-2-methylbut-2-en-1-one?
(E)-1-[4-[7-(8-chloronaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]-4-(3-fluoropyrrolidin-1-yl)-2-methylbut-2-en-1-one has a molecular weight of 662.25 g/mol, XLogP of 4.96, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-[4-[7-(8-chloronaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]-4-(3-fluoropyrrolidin-1-yl)-2-methylbut-2-en-1-one is sourced from PubChem (CID 138637935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).