tert-butyl 4-[7-(8-chloronaphthalen-1-yl)-8-fluoro-2-methylsulfanylpyrido[4,3-d]pyrimidin-4-yl]-3-methylpiperazine-1-carboxylate

C28H29ClFN5O2S — CID 154643835

IUPACtert-butyl 4-[7-(8-chloronaphthalen-1-yl)-8-fluoro-2-methylsulfanylpyrido[4,3-d]pyrimidin-4-yl]-3-methylpiperazine-1-carboxylate
SMILESCSc1nc(N2CCN(C(=O)OC(C)(C)C)CC2C)c2cnc(-c3cccc4cccc(Cl)c34)c(F)c2n1
InChIInChI=1S/C28H29ClFN5O2S/c1-16-15-34(27(36)37-28(2,3)4)12-13-35(16)25-19-14-31-23(22(30)24(19)32-26(33-25)38-5)18-10-6-8-17-9-7-11-20(29)21(17)18/h6-11,14,16H,12-13,15H2,1-5H3
InChIKeyVOUYWHMGFSIEHL-UHFFFAOYSA-N
MW554.09 g/mol
LogP6.80
Rot. Bonds3

About tert-butyl 4-[7-(8-chloronaphthalen-1-yl)-8-fluoro-2-methylsulfanylpyrido[4,3-d]pyrimidin-4-yl]-3-methylpiperazine-1-carboxylate

tert-butyl 4-[7-(8-chloronaphthalen-1-yl)-8-fluoro-2-methylsulfanylpyrido[4,3-d]pyrimidin-4-yl]-3-methylpiperazine-1-carboxylate (PubChem CID 154643835) has the molecular formula C28H29ClFN5O2S and a molecular weight of 554.09 g/mol. Its IUPAC name is tert-butyl 4-[7-(8-chloronaphthalen-1-yl)-8-fluoro-2-methylsulfanylpyrido[4,3-d]pyrimidin-4-yl]-3-methylpiperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[7-(8-chloronaphthalen-1-yl)-8-fluoro-2-methylsulfanylpyrido[4,3-d]pyrimidin-4-yl]-3-methylpiperazine-1-carboxylate
PubChem CID154643835
Molecular FormulaC28H29ClFN5O2S
Molecular Weight554.09 g/mol
Exact Mass553.17
IUPAC Nametert-butyl 4-[7-(8-chloronaphthalen-1-yl)-8-fluoro-2-methylsulfanylpyrido[4,3-d]pyrimidin-4-yl]-3-methylpiperazine-1-carboxylate
SMILESCSc1nc(N2CCN(C(=O)OC(C)(C)C)CC2C)c2cnc(-c3cccc4cccc(Cl)c34)c(F)c2n1
InChIInChI=1S/C28H29ClFN5O2S/c1-16-15-34(27(36)37-28(2,3)4)12-13-35(16)25-19-14-31-23(22(30)24(19)32-26(33-25)38-5)18-10-6-8-17-9-7-11-20(29)21(17)18/h6-11,14,16H,12-13,15H2,1-5H3
InChIKeyVOUYWHMGFSIEHL-UHFFFAOYSA-N
XLogP6.80
TPSA71.45 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500554.09
LogP ≤ 56.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[7-(8-chloronaphthalen-1-yl)-8-fluoro-2-methylsulfanylpyrido[4,3-d]pyrimidin-4-yl]-3-methylpiperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-[7-(8-chloronaphthalen-1-yl)-8-fluoro-2-methylsulfanylpyrido[4,3-d]pyrimidin-4-yl]-3-methylpiperazine-1-carboxylate (CID 154643835) is tert-butyl 4-[7-(8-chloronaphthalen-1-yl)-8-fluoro-2-methylsulfanylpyrido[4,3-d]pyrimidin-4-yl]-3-methylpiperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[7-(8-chloronaphthalen-1-yl)-8-fluoro-2-methylsulfanylpyrido[4,3-d]pyrimidin-4-yl]-3-methylpiperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[7-(8-chloronaphthalen-1-yl)-8-fluoro-2-methylsulfanylpyrido[4,3-d]pyrimidin-4-yl]-3-methylpiperazine-1-carboxylate is CSc1nc(N2CCN(C(=O)OC(C)(C)C)CC2C)c2cnc(-c3cccc4cccc(Cl)c34)c(F)c2n1.
What is the InChIKey of tert-butyl 4-[7-(8-chloronaphthalen-1-yl)-8-fluoro-2-methylsulfanylpyrido[4,3-d]pyrimidin-4-yl]-3-methylpiperazine-1-carboxylate?
The InChIKey is VOUYWHMGFSIEHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29ClFN5O2S/c1-16-15-34(27(36)37-28(2,3)4)12-13-35(16)25-19-14-31-23(22(30)24(19)32-26(33-25)38-5)18-10-6-8-17-9-7-11-20(29)21(17)18/h6-11,14,16H,12-13,15H2,1-5H3.
What are the key properties of tert-butyl 4-[7-(8-chloronaphthalen-1-yl)-8-fluoro-2-methylsulfanylpyrido[4,3-d]pyrimidin-4-yl]-3-methylpiperazine-1-carboxylate?
tert-butyl 4-[7-(8-chloronaphthalen-1-yl)-8-fluoro-2-methylsulfanylpyrido[4,3-d]pyrimidin-4-yl]-3-methylpiperazine-1-carboxylate has a molecular weight of 554.09 g/mol, XLogP of 6.80, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[7-(8-chloronaphthalen-1-yl)-8-fluoro-2-methylsulfanylpyrido[4,3-d]pyrimidin-4-yl]-3-methylpiperazine-1-carboxylate is sourced from PubChem (CID 154643835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).