tert-butyl 4-[8-fluoro-7-[8-[2-tri(propan-2-yl)silylethynyl]naphthalen-1-yl]pyrido[4,3-d]pyrimidin-4-yl]piperazine-1-carboxylate;1-[4-[8-fluoro-7-[8-[2-tri(propan-2-yl)silylethynyl]naphthalen-1-yl]pyrido[4,3-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one;prop-2-enoyl prop-2-enoate

C78H92F2N10O6Si2 — CID 160771265

IUPACtert-butyl 4-[8-fluoro-7-[8-[2-tri(propan-2-yl)silylethynyl]naphthalen-1-yl]pyrido[4,3-d]pyrimidin-4-yl]piperazine-1-carboxylate;1-[4-[8-fluoro-7-[8-[2-tri(propan-2-yl)silylethynyl]naphthalen-1-yl]pyrido[4,3-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one;prop-2-enoyl prop-2-enoate
SMILESC=CC(=O)N1CCN(c2ncnc3c(F)c(-c4cccc5cccc(C#C[Si](C(C)C)(C(C)C)C(C)C)c45)ncc23)CC1.C=CC(=O)OC(=O)C=C.CC(C)[Si](C#Cc1cccc2cccc(-c3ncc4c(N5CCN(C(=O)OC(C)(C)C)CC5)ncnc4c3F)c12)(C(C)C)C(C)C
InChIInChI=1S/C37H46FN5O2Si.C35H40FN5OSi.C6H6O3/c1-24(2)46(25(3)4,26(5)6)21-16-28-13-10-12-27-14-11-15-29(31(27)28)33-32(38)34-30(22-39-33)35(41-23-40-34)42-17-19-43(20-18-42)36(44)45-37(7,8)9;1-8-30(42)40-16-18-41(19-17-40)35-29-21-37-33(32(36)34(29)38-22-39-35)28-14-10-13-26-11-9-12-27(31(26)28)15-20-43(23(2)3,24(4)5)25(6)7;1-3-5(7)9-6(8)4-2/h10-15,22-26H,17-20H2,1-9H3;8-14,21-25H,1,16-19H2,2-7H3;3-4H,1-2H2
InChIKeyRZIRCNFPYQKVKT-UHFFFAOYSA-N
MW1359.83 g/mol
LogP16.43
Rot. Bonds13

About tert-butyl 4-[8-fluoro-7-[8-[2-tri(propan-2-yl)silylethynyl]naphthalen-1-yl]pyrido[4,3-d]pyrimidin-4-yl]piperazine-1-carboxylate;1-[4-[8-fluoro-7-[8-[2-tri(propan-2-yl)silylethynyl]naphthalen-1-yl]pyrido[4,3-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one;prop-2-enoyl prop-2-enoate

tert-butyl 4-[8-fluoro-7-[8-[2-tri(propan-2-yl)silylethynyl]naphthalen-1-yl]pyrido[4,3-d]pyrimidin-4-yl]piperazine-1-carboxylate;1-[4-[8-fluoro-7-[8-[2-tri(propan-2-yl)silylethynyl]naphthalen-1-yl]pyrido[4,3-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one;prop-2-enoyl prop-2-enoate (PubChem CID 160771265) has the molecular formula C78H92F2N10O6Si2 and a molecular weight of 1359.83 g/mol. Its IUPAC name is tert-butyl 4-[8-fluoro-7-[8-[2-tri(propan-2-yl)silylethynyl]naphthalen-1-yl]pyrido[4,3-d]pyrimidin-4-yl]piperazine-1-carboxylate;1-[4-[8-fluoro-7-[8-[2-tri(propan-2-yl)silylethynyl]naphthalen-1-yl]pyrido[4,3-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one;prop-2-enoyl prop-2-enoate.

Molecular Properties

Compound Nametert-butyl 4-[8-fluoro-7-[8-[2-tri(propan-2-yl)silylethynyl]naphthalen-1-yl]pyrido[4,3-d]pyrimidin-4-yl]piperazine-1-carboxylate;1-[4-[8-fluoro-7-[8-[2-tri(propan-2-yl)silylethynyl]naphthalen-1-yl]pyrido[4,3-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one;prop-2-enoyl prop-2-enoate
PubChem CID160771265
Molecular FormulaC78H92F2N10O6Si2
Molecular Weight1359.83 g/mol
Exact Mass1358.67
IUPAC Nametert-butyl 4-[8-fluoro-7-[8-[2-tri(propan-2-yl)silylethynyl]naphthalen-1-yl]pyrido[4,3-d]pyrimidin-4-yl]piperazine-1-carboxylate;1-[4-[8-fluoro-7-[8-[2-tri(propan-2-yl)silylethynyl]naphthalen-1-yl]pyrido[4,3-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one;prop-2-enoyl prop-2-enoate
SMILESC=CC(=O)N1CCN(c2ncnc3c(F)c(-c4cccc5cccc(C#C[Si](C(C)C)(C(C)C)C(C)C)c45)ncc23)CC1.C=CC(=O)OC(=O)C=C.CC(C)[Si](C#Cc1cccc2cccc(-c3ncc4c(N5CCN(C(=O)OC(C)(C)C)CC5)ncnc4c3F)c12)(C(C)C)C(C)C
InChIInChI=1S/C37H46FN5O2Si.C35H40FN5OSi.C6H6O3/c1-24(2)46(25(3)4,26(5)6)21-16-28-13-10-12-27-14-11-15-29(31(27)28)33-32(38)34-30(22-39-33)35(41-23-40-34)42-17-19-43(20-18-42)36(44)45-37(7,8)9;1-8-30(42)40-16-18-41(19-17-40)35-29-21-37-33(32(36)34(29)38-22-39-35)28-14-10-13-26-11-9-12-27(31(26)28)15-20-43(23(2)3,24(4)5)25(6)7;1-3-5(7)9-6(8)4-2/h10-15,22-26H,17-20H2,1-9H3;8-14,21-25H,1,16-19H2,2-7H3;3-4H,1-2H2
InChIKeyRZIRCNFPYQKVKT-UHFFFAOYSA-N
XLogP16.43
TPSA177.04 Ų
H-Bond Donors
H-Bond Acceptors14
Rotatable Bonds13
Heavy Atoms98
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001359.83
LogP ≤ 516.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze tert-butyl 4-[8-fluoro-7-[8-[2-tri(propan-2-yl)silylethynyl]naphthalen-1-yl]pyrido[4,3-d]pyrimidin-4-yl]piperazine-1-carboxylate;1-[4-[8-fluoro-7-[8-[2-tri(propan-2-yl)silylethynyl]naphthalen-1-yl]pyrido[4,3-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one;prop-2-enoyl prop-2-enoate with MolForge

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Related Compounds

1-[4-[8-fluoro-7-(8-methylnaphthalen-1-yl)pyrido[4,3-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one
CID 154644329
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
tert-butyl (1R,5R)-6-[7-fluoro-6-[8-[2-tri(propan-2-yl)silylethynyl]naphthalen-1-yl]-[1,2]thiazolo[4,3-c]pyridin-3-yl]-2,6-diazabicyclo[3.2.0]heptane-2-carboxylate
CID 171752485
tert-butyl 4-[8-fluoro-7-(3-methylnaphthalen-1-yl)pyrido[4,3-d]pyrimidin-4-yl]piperazine-1-carboxylate
CID 154644390
acetonitrile;1-[4-[7-(8-chloro-7-fluoronaphthalen-1-yl)-8-fluoro-2-methylpyrido[4,3-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one
CID 154644539
[8-fluoro-7-[3-(methoxymethoxy)-8-[2-tri(propan-2-yl)silylethynyl]naphthalen-1-yl]pyrido[4,3-d]pyrimidin-4-yl] 3,8-diazabicyclo[3.2.1]octane-8-carboxylate
CID 175801652
1-[(3R)-4-[7-(8-chloro-7-fluoronaphthalen-1-yl)-8-fluoropyrido[4,3-d]pyrimidin-4-yl]-3-methylpiperazin-1-yl]prop-2-en-1-one
CID 154644019
tert-butyl 4-[7-(3-amino-8-fluoroisoquinolin-1-yl)-6-chloro-8-fluoroquinazolin-4-yl]piperazine-1-carboxylate
CID 146625067
2-[8-[8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-4-piperidin-1-ylpyrido[4,3-d]pyrimidin-7-yl]naphthalen-1-yl]ethynyl-tri(propan-2-yl)silane
CID 174198380
1-[(3R,5S)-4-[7-(8-chloro-7-fluoronaphthalen-1-yl)-8-fluoropyrido[4,3-d]pyrimidin-4-yl]-3,5-dimethylpiperazin-1-yl]prop-2-en-1-one
CID 154644081
1-[4-[7-(8-chloro-7-fluoronaphthalen-1-yl)-8-fluoro-3-methoxy-1,6-naphthyridin-4-yl]piperazin-1-yl]prop-2-en-1-one
CID 171752454
tert-butyl (3S)-4-[8-fluoro-7-(2-fluorophenyl)pyrido[4,3-d]pyrimidin-4-yl]-3-methylpiperazine-1-carboxylate
CID 154644383

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[8-fluoro-7-[8-[2-tri(propan-2-yl)silylethynyl]naphthalen-1-yl]pyrido[4,3-d]pyrimidin-4-yl]piperazine-1-carboxylate;1-[4-[8-fluoro-7-[8-[2-tri(propan-2-yl)silylethynyl]naphthalen-1-yl]pyrido[4,3-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one;prop-2-enoyl prop-2-enoate?
The IUPAC name of tert-butyl 4-[8-fluoro-7-[8-[2-tri(propan-2-yl)silylethynyl]naphthalen-1-yl]pyrido[4,3-d]pyrimidin-4-yl]piperazine-1-carboxylate;1-[4-[8-fluoro-7-[8-[2-tri(propan-2-yl)silylethynyl]naphthalen-1-yl]pyrido[4,3-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one;prop-2-enoyl prop-2-enoate (CID 160771265) is tert-butyl 4-[8-fluoro-7-[8-[2-tri(propan-2-yl)silylethynyl]naphthalen-1-yl]pyrido[4,3-d]pyrimidin-4-yl]piperazine-1-carboxylate;1-[4-[8-fluoro-7-[8-[2-tri(propan-2-yl)silylethynyl]naphthalen-1-yl]pyrido[4,3-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one;prop-2-enoyl prop-2-enoate.
What is the SMILES notation for tert-butyl 4-[8-fluoro-7-[8-[2-tri(propan-2-yl)silylethynyl]naphthalen-1-yl]pyrido[4,3-d]pyrimidin-4-yl]piperazine-1-carboxylate;1-[4-[8-fluoro-7-[8-[2-tri(propan-2-yl)silylethynyl]naphthalen-1-yl]pyrido[4,3-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one;prop-2-enoyl prop-2-enoate?
The canonical SMILES for tert-butyl 4-[8-fluoro-7-[8-[2-tri(propan-2-yl)silylethynyl]naphthalen-1-yl]pyrido[4,3-d]pyrimidin-4-yl]piperazine-1-carboxylate;1-[4-[8-fluoro-7-[8-[2-tri(propan-2-yl)silylethynyl]naphthalen-1-yl]pyrido[4,3-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one;prop-2-enoyl prop-2-enoate is C=CC(=O)N1CCN(c2ncnc3c(F)c(-c4cccc5cccc(C#C[Si](C(C)C)(C(C)C)C(C)C)c45)ncc23)CC1.C=CC(=O)OC(=O)C=C.CC(C)[Si](C#Cc1cccc2cccc(-c3ncc4c(N5CCN(C(=O)OC(C)(C)C)CC5)ncnc4c3F)c12)(C(C)C)C(C)C.
What is the InChIKey of tert-butyl 4-[8-fluoro-7-[8-[2-tri(propan-2-yl)silylethynyl]naphthalen-1-yl]pyrido[4,3-d]pyrimidin-4-yl]piperazine-1-carboxylate;1-[4-[8-fluoro-7-[8-[2-tri(propan-2-yl)silylethynyl]naphthalen-1-yl]pyrido[4,3-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one;prop-2-enoyl prop-2-enoate?
The InChIKey is RZIRCNFPYQKVKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H46FN5O2Si.C35H40FN5OSi.C6H6O3/c1-24(2)46(25(3)4,26(5)6)21-16-28-13-10-12-27-14-11-15-29(31(27)28)33-32(38)34-30(22-39-33)35(41-23-40-34)42-17-19-43(20-18-42)36(44)45-37(7,8)9;1-8-30(42)40-16-18-41(19-17-40)35-29-21-37-33(32(36)34(29)38-22-39-35)28-14-10-13-26-11-9-12-27(31(26)28)15-20-43(23(2)3,24(4)5)25(6)7;1-3-5(7)9-6(8)4-2/h10-15,22-26H,17-20H2,1-9H3;8-14,21-25H,1,16-19H2,2-7H3;3-4H,1-2H2.
What are the key properties of tert-butyl 4-[8-fluoro-7-[8-[2-tri(propan-2-yl)silylethynyl]naphthalen-1-yl]pyrido[4,3-d]pyrimidin-4-yl]piperazine-1-carboxylate;1-[4-[8-fluoro-7-[8-[2-tri(propan-2-yl)silylethynyl]naphthalen-1-yl]pyrido[4,3-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one;prop-2-enoyl prop-2-enoate?
tert-butyl 4-[8-fluoro-7-[8-[2-tri(propan-2-yl)silylethynyl]naphthalen-1-yl]pyrido[4,3-d]pyrimidin-4-yl]piperazine-1-carboxylate;1-[4-[8-fluoro-7-[8-[2-tri(propan-2-yl)silylethynyl]naphthalen-1-yl]pyrido[4,3-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one;prop-2-enoyl prop-2-enoate has a molecular weight of 1359.83 g/mol, XLogP of 16.43, 13 rotatable bonds, 0 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[8-fluoro-7-[8-[2-tri(propan-2-yl)silylethynyl]naphthalen-1-yl]pyrido[4,3-d]pyrimidin-4-yl]piperazine-1-carboxylate;1-[4-[8-fluoro-7-[8-[2-tri(propan-2-yl)silylethynyl]naphthalen-1-yl]pyrido[4,3-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one;prop-2-enoyl prop-2-enoate is sourced from PubChem (CID 160771265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).