tert-butyl 4-[2-chloro-7-(2-fluoro-6-methylphenyl)-6-methyl-8-oxopyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylate

C24H27ClFN5O3 — CID 159482194

IUPACtert-butyl 4-[2-chloro-7-(2-fluoro-6-methylphenyl)-6-methyl-8-oxopyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylate
SMILESCc1cccc(F)c1-n1c(C)cc2c(N3CCN(C(=O)OC(C)(C)C)CC3)nc(Cl)nc2c1=O
InChIInChI=1S/C24H27ClFN5O3/c1-14-7-6-8-17(26)19(14)31-15(2)13-16-18(21(31)32)27-22(25)28-20(16)29-9-11-30(12-10-29)23(33)34-24(3,4)5/h6-8,13H,9-12H2,1-5H3
InChIKeyZBLFVTPBAKSREO-UHFFFAOYSA-N
MW487.96 g/mol
LogP4.25
Rot. Bonds2

About tert-butyl 4-[2-chloro-7-(2-fluoro-6-methylphenyl)-6-methyl-8-oxopyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylate

tert-butyl 4-[2-chloro-7-(2-fluoro-6-methylphenyl)-6-methyl-8-oxopyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylate (PubChem CID 159482194) has the molecular formula C24H27ClFN5O3 and a molecular weight of 487.96 g/mol. Its IUPAC name is tert-butyl 4-[2-chloro-7-(2-fluoro-6-methylphenyl)-6-methyl-8-oxopyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[2-chloro-7-(2-fluoro-6-methylphenyl)-6-methyl-8-oxopyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylate
PubChem CID159482194
Molecular FormulaC24H27ClFN5O3
Molecular Weight487.96 g/mol
Exact Mass487.18
IUPAC Nametert-butyl 4-[2-chloro-7-(2-fluoro-6-methylphenyl)-6-methyl-8-oxopyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylate
SMILESCc1cccc(F)c1-n1c(C)cc2c(N3CCN(C(=O)OC(C)(C)C)CC3)nc(Cl)nc2c1=O
InChIInChI=1S/C24H27ClFN5O3/c1-14-7-6-8-17(26)19(14)31-15(2)13-16-18(21(31)32)27-22(25)28-20(16)29-9-11-30(12-10-29)23(33)34-24(3,4)5/h6-8,13H,9-12H2,1-5H3
InChIKeyZBLFVTPBAKSREO-UHFFFAOYSA-N
XLogP4.25
TPSA80.56 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.96
LogP ≤ 54.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[2-chloro-7-(2-fluoro-6-methylphenyl)-6-methyl-8-oxopyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-[2-chloro-7-(2-fluoro-6-methylphenyl)-6-methyl-8-oxopyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylate (CID 159482194) is tert-butyl 4-[2-chloro-7-(2-fluoro-6-methylphenyl)-6-methyl-8-oxopyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[2-chloro-7-(2-fluoro-6-methylphenyl)-6-methyl-8-oxopyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[2-chloro-7-(2-fluoro-6-methylphenyl)-6-methyl-8-oxopyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylate is Cc1cccc(F)c1-n1c(C)cc2c(N3CCN(C(=O)OC(C)(C)C)CC3)nc(Cl)nc2c1=O.
What is the InChIKey of tert-butyl 4-[2-chloro-7-(2-fluoro-6-methylphenyl)-6-methyl-8-oxopyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylate?
The InChIKey is ZBLFVTPBAKSREO-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27ClFN5O3/c1-14-7-6-8-17(26)19(14)31-15(2)13-16-18(21(31)32)27-22(25)28-20(16)29-9-11-30(12-10-29)23(33)34-24(3,4)5/h6-8,13H,9-12H2,1-5H3.
What are the key properties of tert-butyl 4-[2-chloro-7-(2-fluoro-6-methylphenyl)-6-methyl-8-oxopyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylate?
tert-butyl 4-[2-chloro-7-(2-fluoro-6-methylphenyl)-6-methyl-8-oxopyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylate has a molecular weight of 487.96 g/mol, XLogP of 4.25, 2 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[2-chloro-7-(2-fluoro-6-methylphenyl)-6-methyl-8-oxopyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylate is sourced from PubChem (CID 159482194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).