tert-butyl 4-[8-fluoro-7-(3-methylnaphthalen-1-yl)pyrido[4,3-d]pyrimidin-4-yl]piperazine-1-carboxylate

C27H28FN5O2 — CID 154644390

IUPACtert-butyl 4-[8-fluoro-7-(3-methylnaphthalen-1-yl)pyrido[4,3-d]pyrimidin-4-yl]piperazine-1-carboxylate
SMILESCc1cc(-c2ncc3c(N4CCN(C(=O)OC(C)(C)C)CC4)ncnc3c2F)c2ccccc2c1
InChIInChI=1S/C27H28FN5O2/c1-17-13-18-7-5-6-8-19(18)20(14-17)23-22(28)24-21(15-29-23)25(31-16-30-24)32-9-11-33(12-10-32)26(34)35-27(2,3)4/h5-8,13-16H,9-12H2,1-4H3
InChIKeyOZLXRSQGHXIHBB-UHFFFAOYSA-N
MW473.55 g/mol
LogP5.35
Rot. Bonds2

About tert-butyl 4-[8-fluoro-7-(3-methylnaphthalen-1-yl)pyrido[4,3-d]pyrimidin-4-yl]piperazine-1-carboxylate

tert-butyl 4-[8-fluoro-7-(3-methylnaphthalen-1-yl)pyrido[4,3-d]pyrimidin-4-yl]piperazine-1-carboxylate (PubChem CID 154644390) has the molecular formula C27H28FN5O2 and a molecular weight of 473.55 g/mol. Its IUPAC name is tert-butyl 4-[8-fluoro-7-(3-methylnaphthalen-1-yl)pyrido[4,3-d]pyrimidin-4-yl]piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[8-fluoro-7-(3-methylnaphthalen-1-yl)pyrido[4,3-d]pyrimidin-4-yl]piperazine-1-carboxylate
PubChem CID154644390
Molecular FormulaC27H28FN5O2
Molecular Weight473.55 g/mol
Exact Mass473.22
IUPAC Nametert-butyl 4-[8-fluoro-7-(3-methylnaphthalen-1-yl)pyrido[4,3-d]pyrimidin-4-yl]piperazine-1-carboxylate
SMILESCc1cc(-c2ncc3c(N4CCN(C(=O)OC(C)(C)C)CC4)ncnc3c2F)c2ccccc2c1
InChIInChI=1S/C27H28FN5O2/c1-17-13-18-7-5-6-8-19(18)20(14-17)23-22(28)24-21(15-29-23)25(31-16-30-24)32-9-11-33(12-10-32)26(34)35-27(2,3)4/h5-8,13-16H,9-12H2,1-4H3
InChIKeyOZLXRSQGHXIHBB-UHFFFAOYSA-N
XLogP5.35
TPSA71.45 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500473.55
LogP ≤ 55.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze tert-butyl 4-[8-fluoro-7-(3-methylnaphthalen-1-yl)pyrido[4,3-d]pyrimidin-4-yl]piperazine-1-carboxylate with MolForge

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Related Compounds

tert-butyl (2R)-4-[8-fluoro-7-(3-hydroxynaphthalen-1-yl)pyrido[4,3-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazine-1-carboxylate
CID 155630094
tert-butyl (3S)-4-[8-fluoro-7-(2-fluorophenyl)pyrido[4,3-d]pyrimidin-4-yl]-3-methylpiperazine-1-carboxylate
CID 154644383
4-[4-(4-tert-butylpiperazin-1-yl)-8-fluoropyrido[4,3-d]pyrimidin-7-yl]naphthalene-2-carbonitrile
CID 155211008
tert-butyl 4-(6-chloro-8-fluoro-7-methylquinazolin-4-yl)piperazine-1-carboxylate
CID 139540046
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
tert-butyl 4-(7-bromo-6-chloro-8-fluoroquinazolin-4-yl)piperazine-1-carboxylate
CID 118010241
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
tert-butyl 4-quinazolin-4-yl-1,4-diazepane-1-carboxylate
CID 69365805
tert-butyl 4-(6-fluoropyrido[3,4-d]pyrimidin-4-yl)piperazine-1-carboxylate
CID 11393449
tert-butyl 4-[7-(3-amino-8-fluoroisoquinolin-1-yl)-6-chloro-8-fluoroquinazolin-4-yl]piperazine-1-carboxylate
CID 146625067
tert-butyl 4-[6-chloro-8-fluoro-7-(2-methoxy-6-methylphenyl)quinazolin-4-yl]piperazine-1-carboxylate
CID 156527886
tert-butyl 4-[7-(2-fluorophenyl)-6-(trifluoromethyl)quinazolin-4-yl]piperazine-1-carboxylate
CID 118011155

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[8-fluoro-7-(3-methylnaphthalen-1-yl)pyrido[4,3-d]pyrimidin-4-yl]piperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-[8-fluoro-7-(3-methylnaphthalen-1-yl)pyrido[4,3-d]pyrimidin-4-yl]piperazine-1-carboxylate (CID 154644390) is tert-butyl 4-[8-fluoro-7-(3-methylnaphthalen-1-yl)pyrido[4,3-d]pyrimidin-4-yl]piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[8-fluoro-7-(3-methylnaphthalen-1-yl)pyrido[4,3-d]pyrimidin-4-yl]piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[8-fluoro-7-(3-methylnaphthalen-1-yl)pyrido[4,3-d]pyrimidin-4-yl]piperazine-1-carboxylate is Cc1cc(-c2ncc3c(N4CCN(C(=O)OC(C)(C)C)CC4)ncnc3c2F)c2ccccc2c1.
What is the InChIKey of tert-butyl 4-[8-fluoro-7-(3-methylnaphthalen-1-yl)pyrido[4,3-d]pyrimidin-4-yl]piperazine-1-carboxylate?
The InChIKey is OZLXRSQGHXIHBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28FN5O2/c1-17-13-18-7-5-6-8-19(18)20(14-17)23-22(28)24-21(15-29-23)25(31-16-30-24)32-9-11-33(12-10-32)26(34)35-27(2,3)4/h5-8,13-16H,9-12H2,1-4H3.
What are the key properties of tert-butyl 4-[8-fluoro-7-(3-methylnaphthalen-1-yl)pyrido[4,3-d]pyrimidin-4-yl]piperazine-1-carboxylate?
tert-butyl 4-[8-fluoro-7-(3-methylnaphthalen-1-yl)pyrido[4,3-d]pyrimidin-4-yl]piperazine-1-carboxylate has a molecular weight of 473.55 g/mol, XLogP of 5.35, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[8-fluoro-7-(3-methylnaphthalen-1-yl)pyrido[4,3-d]pyrimidin-4-yl]piperazine-1-carboxylate is sourced from PubChem (CID 154644390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).