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

C32H38ClFN6O3 — CID 138637795

IUPAC(E)-1-[4-[7-(8-chloronaphthalen-1-yl)-2-[[(2S,4R)-4-methoxy-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]-4-fluorobut-2-en-1-one
SMILESCO[C@@H]1C[C@@H](COc2nc3c(c(N4CCN(C(=O)/C=C/CF)CC4)n2)CCN(c2cccc4cccc(Cl)c24)C3)N(C)C1
InChIInChI=1S/C32H38ClFN6O3/c1-37-19-24(42-2)18-23(37)21-43-32-35-27-20-40(28-9-4-7-22-6-3-8-26(33)30(22)28)13-11-25(27)31(36-32)39-16-14-38(15-17-39)29(41)10-5-12-34/h3-10,23-24H,11-21H2,1-2H3/b10-5+/t23-,24+/m0/s1
InChIKeyHGOQKJUGFWUSNO-BTDGFPHFSA-N
MW609.15 g/mol
LogP4.12
Rot. Bonds8

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

(E)-1-[4-[7-(8-chloronaphthalen-1-yl)-2-[[(2S,4R)-4-methoxy-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]-4-fluorobut-2-en-1-one (PubChem CID 138637795) has the molecular formula C32H38ClFN6O3 and a molecular weight of 609.15 g/mol. Its IUPAC name is (E)-1-[4-[7-(8-chloronaphthalen-1-yl)-2-[[(2S,4R)-4-methoxy-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]-4-fluorobut-2-en-1-one.

Molecular Properties

Compound Name(E)-1-[4-[7-(8-chloronaphthalen-1-yl)-2-[[(2S,4R)-4-methoxy-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]-4-fluorobut-2-en-1-one
PubChem CID138637795
Molecular FormulaC32H38ClFN6O3
Molecular Weight609.15 g/mol
Exact Mass608.27
IUPAC Name(E)-1-[4-[7-(8-chloronaphthalen-1-yl)-2-[[(2S,4R)-4-methoxy-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]-4-fluorobut-2-en-1-one
SMILESCO[C@@H]1C[C@@H](COc2nc3c(c(N4CCN(C(=O)/C=C/CF)CC4)n2)CCN(c2cccc4cccc(Cl)c24)C3)N(C)C1
InChIInChI=1S/C32H38ClFN6O3/c1-37-19-24(42-2)18-23(37)21-43-32-35-27-20-40(28-9-4-7-22-6-3-8-26(33)30(22)28)13-11-25(27)31(36-32)39-16-14-38(15-17-39)29(41)10-5-12-34/h3-10,23-24H,11-21H2,1-2H3/b10-5+/t23-,24+/m0/s1
InChIKeyHGOQKJUGFWUSNO-BTDGFPHFSA-N
XLogP4.12
TPSA74.27 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500609.15
LogP ≤ 54.12
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,4R)-4-methoxy-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]-4-fluorobut-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,4R)-4-methoxy-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]-4-fluorobut-2-en-1-one?
The IUPAC name of (E)-1-[4-[7-(8-chloronaphthalen-1-yl)-2-[[(2S,4R)-4-methoxy-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]-4-fluorobut-2-en-1-one (CID 138637795) is (E)-1-[4-[7-(8-chloronaphthalen-1-yl)-2-[[(2S,4R)-4-methoxy-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]-4-fluorobut-2-en-1-one.
What is the SMILES notation for (E)-1-[4-[7-(8-chloronaphthalen-1-yl)-2-[[(2S,4R)-4-methoxy-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]-4-fluorobut-2-en-1-one?
The canonical SMILES for (E)-1-[4-[7-(8-chloronaphthalen-1-yl)-2-[[(2S,4R)-4-methoxy-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]-4-fluorobut-2-en-1-one is CO[C@@H]1C[C@@H](COc2nc3c(c(N4CCN(C(=O)/C=C/CF)CC4)n2)CCN(c2cccc4cccc(Cl)c24)C3)N(C)C1.
What is the InChIKey of (E)-1-[4-[7-(8-chloronaphthalen-1-yl)-2-[[(2S,4R)-4-methoxy-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]-4-fluorobut-2-en-1-one?
The InChIKey is HGOQKJUGFWUSNO-BTDGFPHFSA-N. The full InChI is InChI=1S/C32H38ClFN6O3/c1-37-19-24(42-2)18-23(37)21-43-32-35-27-20-40(28-9-4-7-22-6-3-8-26(33)30(22)28)13-11-25(27)31(36-32)39-16-14-38(15-17-39)29(41)10-5-12-34/h3-10,23-24H,11-21H2,1-2H3/b10-5+/t23-,24+/m0/s1.
What are the key properties of (E)-1-[4-[7-(8-chloronaphthalen-1-yl)-2-[[(2S,4R)-4-methoxy-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]-4-fluorobut-2-en-1-one?
(E)-1-[4-[7-(8-chloronaphthalen-1-yl)-2-[[(2S,4R)-4-methoxy-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]-4-fluorobut-2-en-1-one has a molecular weight of 609.15 g/mol, XLogP of 4.12, 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,4R)-4-methoxy-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]-4-fluorobut-2-en-1-one is sourced from PubChem (CID 138637795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).