(E)-1-[4-[7-(8-chloronaphthalen-1-yl)-8-fluoro-2-[3-[(1S,4S)-4-methyl-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]propoxy]pyrido[4,3-d]pyrimidin-4-yl]piperazin-1-yl]-4-fluorobut-2-en-1-one

C34H35ClF2N6O3 — CID 155233180

IUPAC(E)-1-[4-[7-(8-chloronaphthalen-1-yl)-8-fluoro-2-[3-[(1S,4S)-4-methyl-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]propoxy]pyrido[4,3-d]pyrimidin-4-yl]piperazin-1-yl]-4-fluorobut-2-en-1-one
SMILESC[C@]12CO[C@H](CN1CCCOc1nc(N3CCN(C(=O)/C=C/CF)CC3)c3cnc(-c4cccc5cccc(Cl)c45)c(F)c3n1)C2
InChIInChI=1S/C34H35ClF2N6O3/c1-34-18-23(46-21-34)20-43(34)12-5-17-45-33-39-31-25(32(40-33)42-15-13-41(14-16-42)27(44)10-4-11-36)19-38-30(29(31)37)24-8-2-6-22-7-3-9-26(35)28(22)24/h2-4,6-10,19,23H,5,11-18,20-21H2,1H3/b10-4+/t23-,34-/m0/s1
InChIKeyTWTPNHUYRPVFEF-NJKDQJEASA-N
MW649.14 g/mol
LogP5.44
Rot. Bonds9

About (E)-1-[4-[7-(8-chloronaphthalen-1-yl)-8-fluoro-2-[3-[(1S,4S)-4-methyl-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]propoxy]pyrido[4,3-d]pyrimidin-4-yl]piperazin-1-yl]-4-fluorobut-2-en-1-one

(E)-1-[4-[7-(8-chloronaphthalen-1-yl)-8-fluoro-2-[3-[(1S,4S)-4-methyl-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]propoxy]pyrido[4,3-d]pyrimidin-4-yl]piperazin-1-yl]-4-fluorobut-2-en-1-one (PubChem CID 155233180) has the molecular formula C34H35ClF2N6O3 and a molecular weight of 649.14 g/mol. Its IUPAC name is (E)-1-[4-[7-(8-chloronaphthalen-1-yl)-8-fluoro-2-[3-[(1S,4S)-4-methyl-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]propoxy]pyrido[4,3-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)-8-fluoro-2-[3-[(1S,4S)-4-methyl-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]propoxy]pyrido[4,3-d]pyrimidin-4-yl]piperazin-1-yl]-4-fluorobut-2-en-1-one
PubChem CID155233180
Molecular FormulaC34H35ClF2N6O3
Molecular Weight649.14 g/mol
Exact Mass648.24
IUPAC Name(E)-1-[4-[7-(8-chloronaphthalen-1-yl)-8-fluoro-2-[3-[(1S,4S)-4-methyl-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]propoxy]pyrido[4,3-d]pyrimidin-4-yl]piperazin-1-yl]-4-fluorobut-2-en-1-one
SMILESC[C@]12CO[C@H](CN1CCCOc1nc(N3CCN(C(=O)/C=C/CF)CC3)c3cnc(-c4cccc5cccc(Cl)c45)c(F)c3n1)C2
InChIInChI=1S/C34H35ClF2N6O3/c1-34-18-23(46-21-34)20-43(34)12-5-17-45-33-39-31-25(32(40-33)42-15-13-41(14-16-42)27(44)10-4-11-36)19-38-30(29(31)37)24-8-2-6-22-7-3-9-26(35)28(22)24/h2-4,6-10,19,23H,5,11-18,20-21H2,1H3/b10-4+/t23-,34-/m0/s1
InChIKeyTWTPNHUYRPVFEF-NJKDQJEASA-N
XLogP5.44
TPSA83.92 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500649.14
LogP ≤ 55.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze (E)-1-[4-[7-(8-chloronaphthalen-1-yl)-8-fluoro-2-[3-[(1S,4S)-4-methyl-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]propoxy]pyrido[4,3-d]pyrimidin-4-yl]piperazin-1-yl]-4-fluorobut-2-en-1-one with MolForge

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Related Compounds

(E)-1-[4-[7-(8-chloronaphthalen-1-yl)-8-fluoro-2-methoxypyrido[4,3-d]pyrimidin-4-yl]piperazin-1-yl]-4-morpholin-4-ylbut-2-en-1-one
CID 172576961
2-[(2S)-4-[7-(8-chloronaphthalen-1-yl)-2-[(1,3-dimethylpiperidin-2-yl)methoxy]-8-fluoropyrido[4,3-d]pyrimidin-4-yl]-1-[(E)-4-fluorobut-2-enoyl]piperazin-2-yl]acetonitrile
CID 154644305
(E)-1-[4-[7-(8-chloro-7-fluoronaphthalen-1-yl)-8-fluoro-2-methoxypyrido[4,3-d]pyrimidin-4-yl]piperazin-1-yl]-4-morpholin-4-ylbut-2-en-1-one
CID 169127904
1-[4-[7-(8-chloronaphthalen-1-yl)-8-fluoro-2-[[(2S,4R)-4-methoxy-1-methylpyrrolidin-2-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]piperazin-1-yl]-2-fluoroprop-2-en-1-one
CID 155232839
2-fluoro-1-[4-[8-fluoro-7-(8-methylnaphthalen-1-yl)-2-[3-[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]propoxy]pyrido[4,3-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one
CID 155233202
(E)-1-[4-[7-[3-chloro-2-(trifluoromethyl)phenyl]-8-fluoro-2-methoxypyrido[4,3-d]pyrimidin-4-yl]piperazin-1-yl]-4-pyrrolidin-1-ylbut-2-en-1-one
CID 169127681
(E)-1-[7-[7-(8-chloronaphthalen-1-yl)-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]-2,7-diazaspiro[3.4]octan-2-yl]-4-morpholin-4-ylbut-2-en-1-one
CID 175664106
1-[4-[7-(8-chloronaphthalen-1-yl)-8-fluoropyrido[4,3-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one
CID 154644159
2-[7-(8-chloronaphthalen-1-yl)-4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoropyrido[4,3-d]pyrimidin-2-yl]oxyethanol
CID 176937805
1-[8-[7-(8-chloronaphthalen-1-yl)-8-fluoro-2-methoxypyrido[4,3-d]pyrimidin-4-yl]-6-methyl-2-oxa-5,8-diazaspiro[3.5]nonan-5-yl]prop-2-en-1-one
CID 171828374
ethyl 2-[7-(8-chloronaphthalen-1-yl)-8-fluoro-4-piperazin-1-ylpyrido[4,3-d]pyrimidin-2-yl]oxyacetate
CID 176937988
(Z)-1-[4-[7-(8-chloronaphthalen-1-yl)-8-fluoro-2-[(1-methylpyrrolidin-2-yl)methoxy]pyrido[4,3-d]pyrimidin-4-yl]piperazin-1-yl]-2-fluoro-3-(1,3-thiazol-2-yl)prop-2-en-1-one
CID 170439044

Frequently Asked Questions

What is the IUPAC name of (E)-1-[4-[7-(8-chloronaphthalen-1-yl)-8-fluoro-2-[3-[(1S,4S)-4-methyl-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]propoxy]pyrido[4,3-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)-8-fluoro-2-[3-[(1S,4S)-4-methyl-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]propoxy]pyrido[4,3-d]pyrimidin-4-yl]piperazin-1-yl]-4-fluorobut-2-en-1-one (CID 155233180) is (E)-1-[4-[7-(8-chloronaphthalen-1-yl)-8-fluoro-2-[3-[(1S,4S)-4-methyl-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]propoxy]pyrido[4,3-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)-8-fluoro-2-[3-[(1S,4S)-4-methyl-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]propoxy]pyrido[4,3-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)-8-fluoro-2-[3-[(1S,4S)-4-methyl-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]propoxy]pyrido[4,3-d]pyrimidin-4-yl]piperazin-1-yl]-4-fluorobut-2-en-1-one is C[C@]12CO[C@H](CN1CCCOc1nc(N3CCN(C(=O)/C=C/CF)CC3)c3cnc(-c4cccc5cccc(Cl)c45)c(F)c3n1)C2.
What is the InChIKey of (E)-1-[4-[7-(8-chloronaphthalen-1-yl)-8-fluoro-2-[3-[(1S,4S)-4-methyl-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]propoxy]pyrido[4,3-d]pyrimidin-4-yl]piperazin-1-yl]-4-fluorobut-2-en-1-one?
The InChIKey is TWTPNHUYRPVFEF-NJKDQJEASA-N. The full InChI is InChI=1S/C34H35ClF2N6O3/c1-34-18-23(46-21-34)20-43(34)12-5-17-45-33-39-31-25(32(40-33)42-15-13-41(14-16-42)27(44)10-4-11-36)19-38-30(29(31)37)24-8-2-6-22-7-3-9-26(35)28(22)24/h2-4,6-10,19,23H,5,11-18,20-21H2,1H3/b10-4+/t23-,34-/m0/s1.
What are the key properties of (E)-1-[4-[7-(8-chloronaphthalen-1-yl)-8-fluoro-2-[3-[(1S,4S)-4-methyl-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]propoxy]pyrido[4,3-d]pyrimidin-4-yl]piperazin-1-yl]-4-fluorobut-2-en-1-one?
(E)-1-[4-[7-(8-chloronaphthalen-1-yl)-8-fluoro-2-[3-[(1S,4S)-4-methyl-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]propoxy]pyrido[4,3-d]pyrimidin-4-yl]piperazin-1-yl]-4-fluorobut-2-en-1-one has a molecular weight of 649.14 g/mol, XLogP of 5.44, 9 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)-8-fluoro-2-[3-[(1S,4S)-4-methyl-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]propoxy]pyrido[4,3-d]pyrimidin-4-yl]piperazin-1-yl]-4-fluorobut-2-en-1-one is sourced from PubChem (CID 155233180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).