(E)-1-[4-[7-(2,3-dimethylphenyl)-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)but-2-en-1-one

C33H46FN7O2 — CID 138637836

IUPAC(E)-1-[4-[7-(2,3-dimethylphenyl)-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)but-2-en-1-one
SMILESCc1cccc(N2CCc3c(nc(OC[C@@H]4CCCN4C)nc3N3CCN(C(=O)/C=C/CN4CCC(F)C4)CC3)C2)c1C
InChIInChI=1S/C33H46FN7O2/c1-24-7-4-9-30(25(24)2)41-16-12-28-29(22-41)35-33(43-23-27-8-5-13-37(27)3)36-32(28)40-19-17-39(18-20-40)31(42)10-6-14-38-15-11-26(34)21-38/h4,6-7,9-10,26-27H,5,8,11-23H2,1-3H3/b10-6+/t26?,27-/m0/s1
InChIKeyXWLGCGGPTOLEMP-MESQUREPSA-N
MW591.78 g/mol
LogP3.38
Rot. Bonds8

About (E)-1-[4-[7-(2,3-dimethylphenyl)-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)but-2-en-1-one

(E)-1-[4-[7-(2,3-dimethylphenyl)-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)but-2-en-1-one (PubChem CID 138637836) has the molecular formula C33H46FN7O2 and a molecular weight of 591.78 g/mol. Its IUPAC name is (E)-1-[4-[7-(2,3-dimethylphenyl)-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)but-2-en-1-one.

Molecular Properties

Compound Name(E)-1-[4-[7-(2,3-dimethylphenyl)-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)but-2-en-1-one
PubChem CID138637836
Molecular FormulaC33H46FN7O2
Molecular Weight591.78 g/mol
Exact Mass591.37
IUPAC Name(E)-1-[4-[7-(2,3-dimethylphenyl)-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)but-2-en-1-one
SMILESCc1cccc(N2CCc3c(nc(OC[C@@H]4CCCN4C)nc3N3CCN(C(=O)/C=C/CN4CCC(F)C4)CC3)C2)c1C
InChIInChI=1S/C33H46FN7O2/c1-24-7-4-9-30(25(24)2)41-16-12-28-29(22-41)35-33(43-23-27-8-5-13-37(27)3)36-32(28)40-19-17-39(18-20-40)31(42)10-6-14-38-15-11-26(34)21-38/h4,6-7,9-10,26-27H,5,8,11-23H2,1-3H3/b10-6+/t26?,27-/m0/s1
InChIKeyXWLGCGGPTOLEMP-MESQUREPSA-N
XLogP3.38
TPSA68.28 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500591.78
LogP ≤ 53.38
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-(2,3-dimethylphenyl)-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)but-2-en-1-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (E)-1-[4-[7-(2,3-dimethylphenyl)-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)but-2-en-1-one?
The IUPAC name of (E)-1-[4-[7-(2,3-dimethylphenyl)-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)but-2-en-1-one (CID 138637836) is (E)-1-[4-[7-(2,3-dimethylphenyl)-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)but-2-en-1-one.
What is the SMILES notation for (E)-1-[4-[7-(2,3-dimethylphenyl)-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)but-2-en-1-one?
The canonical SMILES for (E)-1-[4-[7-(2,3-dimethylphenyl)-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)but-2-en-1-one is Cc1cccc(N2CCc3c(nc(OC[C@@H]4CCCN4C)nc3N3CCN(C(=O)/C=C/CN4CCC(F)C4)CC3)C2)c1C.
What is the InChIKey of (E)-1-[4-[7-(2,3-dimethylphenyl)-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)but-2-en-1-one?
The InChIKey is XWLGCGGPTOLEMP-MESQUREPSA-N. The full InChI is InChI=1S/C33H46FN7O2/c1-24-7-4-9-30(25(24)2)41-16-12-28-29(22-41)35-33(43-23-27-8-5-13-37(27)3)36-32(28)40-19-17-39(18-20-40)31(42)10-6-14-38-15-11-26(34)21-38/h4,6-7,9-10,26-27H,5,8,11-23H2,1-3H3/b10-6+/t26?,27-/m0/s1.
What are the key properties of (E)-1-[4-[7-(2,3-dimethylphenyl)-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)but-2-en-1-one?
(E)-1-[4-[7-(2,3-dimethylphenyl)-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)but-2-en-1-one has a molecular weight of 591.78 g/mol, XLogP of 3.38, 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-(2,3-dimethylphenyl)-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)but-2-en-1-one is sourced from PubChem (CID 138637836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).