3-[[2-[(2S)-2-(5-fluoro-1-benzofuran-2-yl)-2-hydroxyethyl]tetrazol-5-yl]methyl]-6-methyl-4-oxofuro[2,3-d]pyrimidine-5-carboxamide

C20H16FN7O5 — CID 164735223

IUPAC3-[[2-[(2S)-2-(5-fluoro-1-benzofuran-2-yl)-2-hydroxyethyl]tetrazol-5-yl]methyl]-6-methyl-4-oxofuro[2,3-d]pyrimidine-5-carboxamide
SMILESCc1oc2ncn(Cc3nnn(C[C@H](O)c4cc5cc(F)ccc5o4)n3)c(=O)c2c1C(N)=O
InChIInChI=1S/C20H16FN7O5/c1-9-16(18(22)30)17-19(32-9)23-8-27(20(17)31)7-15-24-26-28(25-15)6-12(29)14-5-10-4-11(21)2-3-13(10)33-14/h2-5,8,12,29H,6-7H2,1H3,(H2,22,30)/t12-/m0/s1
InChIKeyVDIXOYLZZZHDQJ-LBPRGKRZSA-N
MW453.39 g/mol
LogP1.05
Rot. Bonds6

About 3-[[2-[(2S)-2-(5-fluoro-1-benzofuran-2-yl)-2-hydroxyethyl]tetrazol-5-yl]methyl]-6-methyl-4-oxofuro[2,3-d]pyrimidine-5-carboxamide

3-[[2-[(2S)-2-(5-fluoro-1-benzofuran-2-yl)-2-hydroxyethyl]tetrazol-5-yl]methyl]-6-methyl-4-oxofuro[2,3-d]pyrimidine-5-carboxamide (PubChem CID 164735223) has the molecular formula C20H16FN7O5 and a molecular weight of 453.39 g/mol. Its IUPAC name is 3-[[2-[(2S)-2-(5-fluoro-1-benzofuran-2-yl)-2-hydroxyethyl]tetrazol-5-yl]methyl]-6-methyl-4-oxofuro[2,3-d]pyrimidine-5-carboxamide.

Molecular Properties

Compound Name3-[[2-[(2S)-2-(5-fluoro-1-benzofuran-2-yl)-2-hydroxyethyl]tetrazol-5-yl]methyl]-6-methyl-4-oxofuro[2,3-d]pyrimidine-5-carboxamide
PubChem CID164735223
Molecular FormulaC20H16FN7O5
Molecular Weight453.39 g/mol
Exact Mass453.12
IUPAC Name3-[[2-[(2S)-2-(5-fluoro-1-benzofuran-2-yl)-2-hydroxyethyl]tetrazol-5-yl]methyl]-6-methyl-4-oxofuro[2,3-d]pyrimidine-5-carboxamide
SMILESCc1oc2ncn(Cc3nnn(C[C@H](O)c4cc5cc(F)ccc5o4)n3)c(=O)c2c1C(N)=O
InChIInChI=1S/C20H16FN7O5/c1-9-16(18(22)30)17-19(32-9)23-8-27(20(17)31)7-15-24-26-28(25-15)6-12(29)14-5-10-4-11(21)2-3-13(10)33-14/h2-5,8,12,29H,6-7H2,1H3,(H2,22,30)/t12-/m0/s1
InChIKeyVDIXOYLZZZHDQJ-LBPRGKRZSA-N
XLogP1.05
TPSA168.09 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500453.39
LogP ≤ 51.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Analyze 3-[[2-[(2S)-2-(5-fluoro-1-benzofuran-2-yl)-2-hydroxyethyl]tetrazol-5-yl]methyl]-6-methyl-4-oxofuro[2,3-d]pyrimidine-5-carboxamide with MolForge

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Related Compounds

1-[[2-[(2S)-2-(5-chloro-1-benzofuran-2-yl)-2-hydroxyethyl]tetrazol-5-yl]methyl]-3-methyl-2,4-dioxopyrimidine-5-carboxamide
CID 162426029
4-[[2-[(2S)-2-hydroxy-2-(5-methyl-1-benzofuran-2-yl)ethyl]tetrazol-5-yl]methyl]-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-triene-3,10-dione
CID 158470846
3-[[2-[(2S)-2-(6-chloro-5-fluoro-1-benzofuran-2-yl)-2-hydroxyethyl]tetrazol-5-yl]methyl]-5-methylpyrimido[4,5-b][1,4]oxazine-4,6-dione
CID 162510489
3-[[2-[(2R)-2-hydroxy-2-(4-methoxyphenyl)ethyl]tetrazol-5-yl]methyl]-4-oxothieno[2,3-d]pyrimidine-5-carboxamide
CID 164735257
3-[[2-[(2R)-2-(2-ethynyl-1-benzofuran-6-yl)-2-hydroxyethyl]tetrazol-5-yl]methyl]-4-oxothieno[2,3-d]pyrimidine-5-carboxamide
CID 164954132
N-(3,4-dimethylphenyl)-3-[(4-fluorophenyl)methyl]-6-methyl-4-oxofuro[2,3-d]pyrimidine-5-carboxamide
CID 46300161
3-[(4-fluorophenyl)methyl]-N-(4-methoxyphenyl)-6-methyl-4-oxofuro[2,3-d]pyrimidine-5-carboxamide
CID 51064538
ethyl 3-[2-(3-fluoroanilino)-2-oxoethyl]-6-methyl-4-oxofuro[2,3-d]pyrimidine-5-carboxylate
CID 8651858
5-[4-[(4-fluorophenyl)methyl]piperazine-1-carbonyl]-3-(3-methoxypropyl)-6-methylfuro[2,3-d]pyrimidin-4-one
CID 91950213
3-[[2-[2-(1-benzothiophen-2-yl)-2-hydroxyethyl]tetrazol-5-yl]methyl]-5-methylpyrido[2,3-d]pyrimidin-4-one
CID 177208915
3-[[2-[(2S)-2-(5-chlorothiophen-2-yl)-2-hydroxyethyl]tetrazol-5-yl]methyl]-4-oxothieno[2,3-d]pyrimidine-5-carboxamide
CID 164735254
ethyl 3-[2-[(4-fluorophenyl)methylamino]-2-oxoethyl]-6-methyl-4-oxofuro[2,3-d]pyrimidine-5-carboxylate
CID 8651747

Frequently Asked Questions

What is the IUPAC name of 3-[[2-[(2S)-2-(5-fluoro-1-benzofuran-2-yl)-2-hydroxyethyl]tetrazol-5-yl]methyl]-6-methyl-4-oxofuro[2,3-d]pyrimidine-5-carboxamide?
The IUPAC name of 3-[[2-[(2S)-2-(5-fluoro-1-benzofuran-2-yl)-2-hydroxyethyl]tetrazol-5-yl]methyl]-6-methyl-4-oxofuro[2,3-d]pyrimidine-5-carboxamide (CID 164735223) is 3-[[2-[(2S)-2-(5-fluoro-1-benzofuran-2-yl)-2-hydroxyethyl]tetrazol-5-yl]methyl]-6-methyl-4-oxofuro[2,3-d]pyrimidine-5-carboxamide.
What is the SMILES notation for 3-[[2-[(2S)-2-(5-fluoro-1-benzofuran-2-yl)-2-hydroxyethyl]tetrazol-5-yl]methyl]-6-methyl-4-oxofuro[2,3-d]pyrimidine-5-carboxamide?
The canonical SMILES for 3-[[2-[(2S)-2-(5-fluoro-1-benzofuran-2-yl)-2-hydroxyethyl]tetrazol-5-yl]methyl]-6-methyl-4-oxofuro[2,3-d]pyrimidine-5-carboxamide is Cc1oc2ncn(Cc3nnn(C[C@H](O)c4cc5cc(F)ccc5o4)n3)c(=O)c2c1C(N)=O.
What is the InChIKey of 3-[[2-[(2S)-2-(5-fluoro-1-benzofuran-2-yl)-2-hydroxyethyl]tetrazol-5-yl]methyl]-6-methyl-4-oxofuro[2,3-d]pyrimidine-5-carboxamide?
The InChIKey is VDIXOYLZZZHDQJ-LBPRGKRZSA-N. The full InChI is InChI=1S/C20H16FN7O5/c1-9-16(18(22)30)17-19(32-9)23-8-27(20(17)31)7-15-24-26-28(25-15)6-12(29)14-5-10-4-11(21)2-3-13(10)33-14/h2-5,8,12,29H,6-7H2,1H3,(H2,22,30)/t12-/m0/s1.
What are the key properties of 3-[[2-[(2S)-2-(5-fluoro-1-benzofuran-2-yl)-2-hydroxyethyl]tetrazol-5-yl]methyl]-6-methyl-4-oxofuro[2,3-d]pyrimidine-5-carboxamide?
3-[[2-[(2S)-2-(5-fluoro-1-benzofuran-2-yl)-2-hydroxyethyl]tetrazol-5-yl]methyl]-6-methyl-4-oxofuro[2,3-d]pyrimidine-5-carboxamide has a molecular weight of 453.39 g/mol, XLogP of 1.05, 6 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-[(2S)-2-(5-fluoro-1-benzofuran-2-yl)-2-hydroxyethyl]tetrazol-5-yl]methyl]-6-methyl-4-oxofuro[2,3-d]pyrimidine-5-carboxamide is sourced from PubChem (CID 164735223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).