1-[(2R)-4-[7-(8-chloronaphthalen-1-yl)-2-(2-morpholin-4-ylethoxy)-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazin-1-yl]-2-fluoroprop-2-en-1-one

C32H34ClFN6O4 — CID 164735380

IUPAC1-[(2R)-4-[7-(8-chloronaphthalen-1-yl)-2-(2-morpholin-4-ylethoxy)-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazin-1-yl]-2-fluoroprop-2-en-1-one
SMILES[C-]#[N+]C[C@H]1CN(c2nc(OCCN3CCOCC3)nc3c2COC(c2cccc4cccc(Cl)c24)C3)CCN1C(=O)C(=C)F
InChIInChI=1S/C32H34ClFN6O4/c1-21(34)31(41)40-10-9-39(19-23(40)18-35-2)30-25-20-44-28(24-7-3-5-22-6-4-8-26(33)29(22)24)17-27(25)36-32(37-30)43-16-13-38-11-14-42-15-12-38/h3-8,23,28H,1,9-20H2/t23-,28?/m0/s1
InChIKeyAUDKCSBOOSTUBG-UHFKCPIBSA-N
MW621.11 g/mol
LogP4.23
Rot. Bonds8

About 1-[(2R)-4-[7-(8-chloronaphthalen-1-yl)-2-(2-morpholin-4-ylethoxy)-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazin-1-yl]-2-fluoroprop-2-en-1-one

1-[(2R)-4-[7-(8-chloronaphthalen-1-yl)-2-(2-morpholin-4-ylethoxy)-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazin-1-yl]-2-fluoroprop-2-en-1-one (PubChem CID 164735380) has the molecular formula C32H34ClFN6O4 and a molecular weight of 621.11 g/mol. Its IUPAC name is 1-[(2R)-4-[7-(8-chloronaphthalen-1-yl)-2-(2-morpholin-4-ylethoxy)-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazin-1-yl]-2-fluoroprop-2-en-1-one.

Molecular Properties

Compound Name1-[(2R)-4-[7-(8-chloronaphthalen-1-yl)-2-(2-morpholin-4-ylethoxy)-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazin-1-yl]-2-fluoroprop-2-en-1-one
PubChem CID164735380
Molecular FormulaC32H34ClFN6O4
Molecular Weight621.11 g/mol
Exact Mass620.23
IUPAC Name1-[(2R)-4-[7-(8-chloronaphthalen-1-yl)-2-(2-morpholin-4-ylethoxy)-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazin-1-yl]-2-fluoroprop-2-en-1-one
SMILES[C-]#[N+]C[C@H]1CN(c2nc(OCCN3CCOCC3)nc3c2COC(c2cccc4cccc(Cl)c24)C3)CCN1C(=O)C(=C)F
InChIInChI=1S/C32H34ClFN6O4/c1-21(34)31(41)40-10-9-39(19-23(40)18-35-2)30-25-20-44-28(24-7-3-5-22-6-4-8-26(33)29(22)24)17-27(25)36-32(37-30)43-16-13-38-11-14-42-15-12-38/h3-8,23,28H,1,9-20H2/t23-,28?/m0/s1
InChIKeyAUDKCSBOOSTUBG-UHFKCPIBSA-N
XLogP4.23
TPSA84.62 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500621.11
LogP ≤ 54.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 1-[(2R)-4-[7-(8-chloronaphthalen-1-yl)-2-(2-morpholin-4-ylethoxy)-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazin-1-yl]-2-fluoroprop-2-en-1-one with MolForge

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Related Compounds

Talorasib
CID 156461318
Benzyl (S)-4-(7-(8-chloronaphthalen-1-yl)-2-(((S)-1-methylpyrrolidin-2-yl)methoxy)-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-yl)-2-(cyanomethyl)piperazine-1-carboxylate
CID 141667596
2-[(2S)-4-[7-(8-chloronaphthalen-1-yl)-2-[3-[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]propoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-(2-fluoroprop-2-enoyl)piperazin-2-yl]acetonitrile
CID 138610970
2-[(2S)-4-[7-(8-chloronaphthalen-1-yl)-2-[3-[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]propoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-[(E)-4-fluorobut-2-enoyl]piperazin-2-yl]acetonitrile
CID 138610978
2-[4-[7-(8-chloronaphthalen-1-yl)-2-[3-[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]propoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-[(E)-4-fluorobut-2-enoyl]piperazin-2-yl]acetonitrile
CID 138610979
2-[(2S)-4-[7-(8-chloronaphthalen-1-yl)-2-[[(2R,4R)-4-methoxy-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-(2-fluoroprop-2-enoyl)piperazin-2-yl]acetonitrile
CID 138611129
2-[(2S)-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]-1-(2-fluoroprop-2-enoyl)piperazin-2-yl]acetonitrile
CID 138611184
(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
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]-2-fluoroprop-2-en-1-one
CID 138637888
1-[4-[7-(8-chloronaphthalen-1-yl)-2-[[(2R,4R)-4-methoxy-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]-2-fluoroprop-2-en-1-one
CID 138637931
1-[4-[7-(8-chloronaphthalen-1-yl)-2-[[1-(oxan-4-yl)azetidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]-2-fluoroprop-2-en-1-one
CID 138638018
1-[4-[7-(8-chloronaphthalen-1-yl)-2-[3-[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]propoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]-2-fluoroprop-2-en-1-one
CID 138638032

Frequently Asked Questions

What is the IUPAC name of 1-[(2R)-4-[7-(8-chloronaphthalen-1-yl)-2-(2-morpholin-4-ylethoxy)-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazin-1-yl]-2-fluoroprop-2-en-1-one?
The IUPAC name of 1-[(2R)-4-[7-(8-chloronaphthalen-1-yl)-2-(2-morpholin-4-ylethoxy)-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazin-1-yl]-2-fluoroprop-2-en-1-one (CID 164735380) is 1-[(2R)-4-[7-(8-chloronaphthalen-1-yl)-2-(2-morpholin-4-ylethoxy)-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazin-1-yl]-2-fluoroprop-2-en-1-one.
What is the SMILES notation for 1-[(2R)-4-[7-(8-chloronaphthalen-1-yl)-2-(2-morpholin-4-ylethoxy)-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazin-1-yl]-2-fluoroprop-2-en-1-one?
The canonical SMILES for 1-[(2R)-4-[7-(8-chloronaphthalen-1-yl)-2-(2-morpholin-4-ylethoxy)-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazin-1-yl]-2-fluoroprop-2-en-1-one is [C-]#[N+]C[C@H]1CN(c2nc(OCCN3CCOCC3)nc3c2COC(c2cccc4cccc(Cl)c24)C3)CCN1C(=O)C(=C)F.
What is the InChIKey of 1-[(2R)-4-[7-(8-chloronaphthalen-1-yl)-2-(2-morpholin-4-ylethoxy)-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazin-1-yl]-2-fluoroprop-2-en-1-one?
The InChIKey is AUDKCSBOOSTUBG-UHFKCPIBSA-N. The full InChI is InChI=1S/C32H34ClFN6O4/c1-21(34)31(41)40-10-9-39(19-23(40)18-35-2)30-25-20-44-28(24-7-3-5-22-6-4-8-26(33)29(22)24)17-27(25)36-32(37-30)43-16-13-38-11-14-42-15-12-38/h3-8,23,28H,1,9-20H2/t23-,28?/m0/s1.
What are the key properties of 1-[(2R)-4-[7-(8-chloronaphthalen-1-yl)-2-(2-morpholin-4-ylethoxy)-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazin-1-yl]-2-fluoroprop-2-en-1-one?
1-[(2R)-4-[7-(8-chloronaphthalen-1-yl)-2-(2-morpholin-4-ylethoxy)-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazin-1-yl]-2-fluoroprop-2-en-1-one has a molecular weight of 621.11 g/mol, XLogP of 4.23, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2R)-4-[7-(8-chloronaphthalen-1-yl)-2-(2-morpholin-4-ylethoxy)-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazin-1-yl]-2-fluoroprop-2-en-1-one is sourced from PubChem (CID 164735380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).