tert-butyl (2S)-2-[6-cyano-3-(3-fluoro-4-methoxyphenyl)-8-(6-methyl-3-pyridinyl)-4-oxoquinazolin-2-yl]-4-oxopyrrolidine-1-carboxylate

C31H28FN5O5 — CID 156647885

IUPACtert-butyl (2S)-2-[6-cyano-3-(3-fluoro-4-methoxyphenyl)-8-(6-methyl-3-pyridinyl)-4-oxoquinazolin-2-yl]-4-oxopyrrolidine-1-carboxylate
SMILESCOc1ccc(-n2c([C@@H]3CC(=O)CN3C(=O)OC(C)(C)C)nc3c(-c4ccc(C)nc4)cc(C#N)cc3c2=O)cc1F
InChIInChI=1S/C31H28FN5O5/c1-17-6-7-19(15-34-17)22-10-18(14-33)11-23-27(22)35-28(25-13-21(38)16-36(25)30(40)42-31(2,3)4)37(29(23)39)20-8-9-26(41-5)24(32)12-20/h6-12,15,25H,13,16H2,1-5H3/t25-/m0/s1
InChIKeyVAUASNWDEOOREY-VWLOTQADSA-N
MW569.59 g/mol
LogP5.03
Rot. Bonds4

About tert-butyl (2S)-2-[6-cyano-3-(3-fluoro-4-methoxyphenyl)-8-(6-methyl-3-pyridinyl)-4-oxoquinazolin-2-yl]-4-oxopyrrolidine-1-carboxylate

tert-butyl (2S)-2-[6-cyano-3-(3-fluoro-4-methoxyphenyl)-8-(6-methyl-3-pyridinyl)-4-oxoquinazolin-2-yl]-4-oxopyrrolidine-1-carboxylate (PubChem CID 156647885) has the molecular formula C31H28FN5O5 and a molecular weight of 569.59 g/mol. Its IUPAC name is tert-butyl (2S)-2-[6-cyano-3-(3-fluoro-4-methoxyphenyl)-8-(6-methyl-3-pyridinyl)-4-oxoquinazolin-2-yl]-4-oxopyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2S)-2-[6-cyano-3-(3-fluoro-4-methoxyphenyl)-8-(6-methyl-3-pyridinyl)-4-oxoquinazolin-2-yl]-4-oxopyrrolidine-1-carboxylate
PubChem CID156647885
Molecular FormulaC31H28FN5O5
Molecular Weight569.59 g/mol
Exact Mass569.21
IUPAC Nametert-butyl (2S)-2-[6-cyano-3-(3-fluoro-4-methoxyphenyl)-8-(6-methyl-3-pyridinyl)-4-oxoquinazolin-2-yl]-4-oxopyrrolidine-1-carboxylate
SMILESCOc1ccc(-n2c([C@@H]3CC(=O)CN3C(=O)OC(C)(C)C)nc3c(-c4ccc(C)nc4)cc(C#N)cc3c2=O)cc1F
InChIInChI=1S/C31H28FN5O5/c1-17-6-7-19(15-34-17)22-10-18(14-33)11-23-27(22)35-28(25-13-21(38)16-36(25)30(40)42-31(2,3)4)37(29(23)39)20-8-9-26(41-5)24(32)12-20/h6-12,15,25H,13,16H2,1-5H3/t25-/m0/s1
InChIKeyVAUASNWDEOOREY-VWLOTQADSA-N
XLogP5.03
TPSA127.41 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500569.59
LogP ≤ 55.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S)-2-[6-cyano-3-(3-fluoro-4-methoxyphenyl)-8-(6-methyl-3-pyridinyl)-4-oxoquinazolin-2-yl]-4-oxopyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (2S)-2-[6-cyano-3-(3-fluoro-4-methoxyphenyl)-8-(6-methyl-3-pyridinyl)-4-oxoquinazolin-2-yl]-4-oxopyrrolidine-1-carboxylate (CID 156647885) is tert-butyl (2S)-2-[6-cyano-3-(3-fluoro-4-methoxyphenyl)-8-(6-methyl-3-pyridinyl)-4-oxoquinazolin-2-yl]-4-oxopyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (2S)-2-[6-cyano-3-(3-fluoro-4-methoxyphenyl)-8-(6-methyl-3-pyridinyl)-4-oxoquinazolin-2-yl]-4-oxopyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (2S)-2-[6-cyano-3-(3-fluoro-4-methoxyphenyl)-8-(6-methyl-3-pyridinyl)-4-oxoquinazolin-2-yl]-4-oxopyrrolidine-1-carboxylate is COc1ccc(-n2c([C@@H]3CC(=O)CN3C(=O)OC(C)(C)C)nc3c(-c4ccc(C)nc4)cc(C#N)cc3c2=O)cc1F.
What is the InChIKey of tert-butyl (2S)-2-[6-cyano-3-(3-fluoro-4-methoxyphenyl)-8-(6-methyl-3-pyridinyl)-4-oxoquinazolin-2-yl]-4-oxopyrrolidine-1-carboxylate?
The InChIKey is VAUASNWDEOOREY-VWLOTQADSA-N. The full InChI is InChI=1S/C31H28FN5O5/c1-17-6-7-19(15-34-17)22-10-18(14-33)11-23-27(22)35-28(25-13-21(38)16-36(25)30(40)42-31(2,3)4)37(29(23)39)20-8-9-26(41-5)24(32)12-20/h6-12,15,25H,13,16H2,1-5H3/t25-/m0/s1.
What are the key properties of tert-butyl (2S)-2-[6-cyano-3-(3-fluoro-4-methoxyphenyl)-8-(6-methyl-3-pyridinyl)-4-oxoquinazolin-2-yl]-4-oxopyrrolidine-1-carboxylate?
tert-butyl (2S)-2-[6-cyano-3-(3-fluoro-4-methoxyphenyl)-8-(6-methyl-3-pyridinyl)-4-oxoquinazolin-2-yl]-4-oxopyrrolidine-1-carboxylate has a molecular weight of 569.59 g/mol, XLogP of 5.03, 4 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S)-2-[6-cyano-3-(3-fluoro-4-methoxyphenyl)-8-(6-methyl-3-pyridinyl)-4-oxoquinazolin-2-yl]-4-oxopyrrolidine-1-carboxylate is sourced from PubChem (CID 156647885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).