2-amino-4-[4-[(1R,5S)-3,8-diazabicyclo[3.2.1]octan-3-yl]-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-5-methyl-6-oxopyrido[3,2-d]pyrimidin-7-yl]-1-benzoselenophene-3-carbonitrile

C31H33FN8O2Se — CID 170632955

IUPAC2-amino-4-[4-[(1R,5S)-3,8-diazabicyclo[3.2.1]octan-3-yl]-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-5-methyl-6-oxopyrido[3,2-d]pyrimidin-7-yl]-1-benzoselenophene-3-carbonitrile
SMILESCn1c(=O)c(-c2cccc3[se]c(N)c(C#N)c23)cc2nc(OC[C@@]34CCCN3C[C@H](F)C4)nc(N3C[C@H]4CC[C@@H](C3)N4)c21
InChIInChI=1S/C31H33FN8O2Se/c1-38-26-23(10-21(29(38)41)20-4-2-5-24-25(20)22(12-33)27(34)43-24)36-30(37-28(26)39-14-18-6-7-19(15-39)35-18)42-16-31-8-3-9-40(31)13-17(32)11-31/h2,4-5,10,17-19,35H,3,6-9,11,13-16,34H2,1H3/t17-,18-,19+,31+/m1/s1
InChIKeyBZFOLWWHEMILOJ-BNAFRMMHSA-N
MW647.62 g/mol
LogP2.56
Rot. Bonds5

About 2-amino-4-[4-[(1R,5S)-3,8-diazabicyclo[3.2.1]octan-3-yl]-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-5-methyl-6-oxopyrido[3,2-d]pyrimidin-7-yl]-1-benzoselenophene-3-carbonitrile

2-amino-4-[4-[(1R,5S)-3,8-diazabicyclo[3.2.1]octan-3-yl]-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-5-methyl-6-oxopyrido[3,2-d]pyrimidin-7-yl]-1-benzoselenophene-3-carbonitrile (PubChem CID 170632955) has the molecular formula C31H33FN8O2Se and a molecular weight of 647.62 g/mol. Its IUPAC name is 2-amino-4-[4-[(1R,5S)-3,8-diazabicyclo[3.2.1]octan-3-yl]-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-5-methyl-6-oxopyrido[3,2-d]pyrimidin-7-yl]-1-benzoselenophene-3-carbonitrile.

Molecular Properties

Compound Name2-amino-4-[4-[(1R,5S)-3,8-diazabicyclo[3.2.1]octan-3-yl]-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-5-methyl-6-oxopyrido[3,2-d]pyrimidin-7-yl]-1-benzoselenophene-3-carbonitrile
PubChem CID170632955
Molecular FormulaC31H33FN8O2Se
Molecular Weight647.62 g/mol
Exact Mass648.19
IUPAC Name2-amino-4-[4-[(1R,5S)-3,8-diazabicyclo[3.2.1]octan-3-yl]-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-5-methyl-6-oxopyrido[3,2-d]pyrimidin-7-yl]-1-benzoselenophene-3-carbonitrile
SMILESCn1c(=O)c(-c2cccc3[se]c(N)c(C#N)c23)cc2nc(OC[C@@]34CCCN3C[C@H](F)C4)nc(N3C[C@H]4CC[C@@H](C3)N4)c21
InChIInChI=1S/C31H33FN8O2Se/c1-38-26-23(10-21(29(38)41)20-4-2-5-24-25(20)22(12-33)27(34)43-24)36-30(37-28(26)39-14-18-6-7-19(15-39)35-18)42-16-31-8-3-9-40(31)13-17(32)11-31/h2,4-5,10,17-19,35H,3,6-9,11,13-16,34H2,1H3/t17-,18-,19+,31+/m1/s1
InChIKeyBZFOLWWHEMILOJ-BNAFRMMHSA-N
XLogP2.56
TPSA125.33 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500647.62
LogP ≤ 52.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Analyze 2-amino-4-[4-[(1R,5S)-3,8-diazabicyclo[3.2.1]octan-3-yl]-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-5-methyl-6-oxopyrido[3,2-d]pyrimidin-7-yl]-1-benzoselenophene-3-carbonitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-amino-4-[4-[(1R,5S)-3,8-diazabicyclo[3.2.1]octan-3-yl]-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-5-methyl-6-oxopyrido[3,2-d]pyrimidin-7-yl]-1-benzoselenophene-3-carbonitrile?
The IUPAC name of 2-amino-4-[4-[(1R,5S)-3,8-diazabicyclo[3.2.1]octan-3-yl]-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-5-methyl-6-oxopyrido[3,2-d]pyrimidin-7-yl]-1-benzoselenophene-3-carbonitrile (CID 170632955) is 2-amino-4-[4-[(1R,5S)-3,8-diazabicyclo[3.2.1]octan-3-yl]-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-5-methyl-6-oxopyrido[3,2-d]pyrimidin-7-yl]-1-benzoselenophene-3-carbonitrile.
What is the SMILES notation for 2-amino-4-[4-[(1R,5S)-3,8-diazabicyclo[3.2.1]octan-3-yl]-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-5-methyl-6-oxopyrido[3,2-d]pyrimidin-7-yl]-1-benzoselenophene-3-carbonitrile?
The canonical SMILES for 2-amino-4-[4-[(1R,5S)-3,8-diazabicyclo[3.2.1]octan-3-yl]-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-5-methyl-6-oxopyrido[3,2-d]pyrimidin-7-yl]-1-benzoselenophene-3-carbonitrile is Cn1c(=O)c(-c2cccc3[se]c(N)c(C#N)c23)cc2nc(OC[C@@]34CCCN3C[C@H](F)C4)nc(N3C[C@H]4CC[C@@H](C3)N4)c21.
What is the InChIKey of 2-amino-4-[4-[(1R,5S)-3,8-diazabicyclo[3.2.1]octan-3-yl]-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-5-methyl-6-oxopyrido[3,2-d]pyrimidin-7-yl]-1-benzoselenophene-3-carbonitrile?
The InChIKey is BZFOLWWHEMILOJ-BNAFRMMHSA-N. The full InChI is InChI=1S/C31H33FN8O2Se/c1-38-26-23(10-21(29(38)41)20-4-2-5-24-25(20)22(12-33)27(34)43-24)36-30(37-28(26)39-14-18-6-7-19(15-39)35-18)42-16-31-8-3-9-40(31)13-17(32)11-31/h2,4-5,10,17-19,35H,3,6-9,11,13-16,34H2,1H3/t17-,18-,19+,31+/m1/s1.
What are the key properties of 2-amino-4-[4-[(1R,5S)-3,8-diazabicyclo[3.2.1]octan-3-yl]-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-5-methyl-6-oxopyrido[3,2-d]pyrimidin-7-yl]-1-benzoselenophene-3-carbonitrile?
2-amino-4-[4-[(1R,5S)-3,8-diazabicyclo[3.2.1]octan-3-yl]-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-5-methyl-6-oxopyrido[3,2-d]pyrimidin-7-yl]-1-benzoselenophene-3-carbonitrile has a molecular weight of 647.62 g/mol, XLogP of 2.56, 5 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-4-[4-[(1R,5S)-3,8-diazabicyclo[3.2.1]octan-3-yl]-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-5-methyl-6-oxopyrido[3,2-d]pyrimidin-7-yl]-1-benzoselenophene-3-carbonitrile is sourced from PubChem (CID 170632955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).