2-amino-1'-[5-cyano-6-(3,8-diazabicyclo[3.2.1]octan-3-yl)-2-methoxypyrimidin-4-yl]spiro[5,6-dihydrocyclopenta[b]thiophene-4,3'-azetidine]-3-carbonitrile

C22H24N8OS — CID 177033284

IUPAC2-amino-1'-[5-cyano-6-(3,8-diazabicyclo[3.2.1]octan-3-yl)-2-methoxypyrimidin-4-yl]spiro[5,6-dihydrocyclopenta[b]thiophene-4,3'-azetidine]-3-carbonitrile
SMILESCOc1nc(N2CC3CCC(C2)N3)c(C#N)c(N2CC3(CCc4sc(N)c(C#N)c43)C2)n1
InChIInChI=1S/C22H24N8OS/c1-31-21-27-19(29-8-12-2-3-13(9-29)26-12)15(7-24)20(28-21)30-10-22(11-30)5-4-16-17(22)14(6-23)18(25)32-16/h12-13,26H,2-5,8-11,25H2,1H3
InChIKeyBUVCZFMOYBPTOQ-UHFFFAOYSA-N
MW448.56 g/mol
LogP1.52
Rot. Bonds3

About 2-amino-1'-[5-cyano-6-(3,8-diazabicyclo[3.2.1]octan-3-yl)-2-methoxypyrimidin-4-yl]spiro[5,6-dihydrocyclopenta[b]thiophene-4,3'-azetidine]-3-carbonitrile

2-amino-1'-[5-cyano-6-(3,8-diazabicyclo[3.2.1]octan-3-yl)-2-methoxypyrimidin-4-yl]spiro[5,6-dihydrocyclopenta[b]thiophene-4,3'-azetidine]-3-carbonitrile (PubChem CID 177033284) has the molecular formula C22H24N8OS and a molecular weight of 448.56 g/mol. Its IUPAC name is 2-amino-1'-[5-cyano-6-(3,8-diazabicyclo[3.2.1]octan-3-yl)-2-methoxypyrimidin-4-yl]spiro[5,6-dihydrocyclopenta[b]thiophene-4,3'-azetidine]-3-carbonitrile.

Molecular Properties

Compound Name2-amino-1'-[5-cyano-6-(3,8-diazabicyclo[3.2.1]octan-3-yl)-2-methoxypyrimidin-4-yl]spiro[5,6-dihydrocyclopenta[b]thiophene-4,3'-azetidine]-3-carbonitrile
PubChem CID177033284
Molecular FormulaC22H24N8OS
Molecular Weight448.56 g/mol
Exact Mass448.18
IUPAC Name2-amino-1'-[5-cyano-6-(3,8-diazabicyclo[3.2.1]octan-3-yl)-2-methoxypyrimidin-4-yl]spiro[5,6-dihydrocyclopenta[b]thiophene-4,3'-azetidine]-3-carbonitrile
SMILESCOc1nc(N2CC3CCC(C2)N3)c(C#N)c(N2CC3(CCc4sc(N)c(C#N)c43)C2)n1
InChIInChI=1S/C22H24N8OS/c1-31-21-27-19(29-8-12-2-3-13(9-29)26-12)15(7-24)20(28-21)30-10-22(11-30)5-4-16-17(22)14(6-23)18(25)32-16/h12-13,26H,2-5,8-11,25H2,1H3
InChIKeyBUVCZFMOYBPTOQ-UHFFFAOYSA-N
XLogP1.52
TPSA127.12 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.56
LogP ≤ 51.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Analyze 2-amino-1'-[5-cyano-6-(3,8-diazabicyclo[3.2.1]octan-3-yl)-2-methoxypyrimidin-4-yl]spiro[5,6-dihydrocyclopenta[b]thiophene-4,3'-azetidine]-3-carbonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-amino-1'-[5-cyano-6-[(1R,5S)-3,8-diazabicyclo[3.2.1]octan-3-yl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]pyrimidin-4-yl]spiro[5,6-dihydrocyclopenta[b]thiophene-4,3'-azetidine]-3-carbonitrile
CID 170601515
2-amino-1'-[5-cyano-6-[(1R,5S)-3,8-diazabicyclo[3.2.1]octan-3-yl]-2-[[1-(morpholin-4-ylmethyl)cyclopropyl]methoxy]pyrimidin-4-yl]spiro[5,6-dihydrocyclopenta[b]thiophene-4,3'-azetidine]-3-carbonitrile
CID 170601454
2-amino-1'-[5-cyano-6-[(1R,5S)-3,8-diazabicyclo[3.2.1]octan-3-yl]-2-[[1-[[(3S)-3-methylmorpholin-4-yl]methyl]cyclopropyl]methoxy]pyrimidin-4-yl]spiro[5,6-dihydrocyclopenta[b]thiophene-4,3'-azetidine]-3-carbonitrile
CID 171734030
2-amino-1'-[6-(azepan-1-yl)-5-cyano-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrimidin-4-yl]spiro[5,6-dihydrocyclopenta[b]thiophene-4,3'-azetidine]-3-carbonitrile
CID 170601686
2-amino-1'-[5-cyano-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-6-[(3R)-3-hydroxy-3-methylpiperidin-1-yl]pyrimidin-4-yl]spiro[5,6-dihydrocyclopenta[b]thiophene-4,3'-azetidine]-3-carbonitrile
CID 177033354
(E)-2-amino-3-[1-[6-(2-amino-3-cyanospiro[5,6,7,8-tetrahydrocyclohepta[b]thiophene-4,3'-azetidine]-1'-yl)-5-cyano-2-methoxypyrimidin-4-yl]-2,5,6,7-tetrahydro-1,4-diazepin-3-yl]-3-chloro-N,N-dimethylprop-2-enamide;2-fluoro-2,3,5,6,7,8-hexahydro-1H-pyrrolizine
CID 177033351
2-amino-1'-[9-cyclobutyl-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]purin-6-yl]spiro[5,6-dihydrocyclopenta[b]thiophene-4,3'-azetidine]-3-carbonitrile
CID 176927388
2-amino-1'-[4-[(3S,4S)-3,4-dihydroxy-3-methylpiperidin-1-yl]-6-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-1,3,5-triazin-2-yl]spiro[5,6-dihydrocyclopenta[b]thiophene-4,3'-azetidine]-3-carbonitrile
CID 176637092
2-amino-1'-[2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-6,7,8,9-tetrahydro-5H-pyrimido[4,5-c]azepin-4-yl]spiro[5,6-dihydrocyclopenta[b]thiophene-4,3'-azetidine]-3-carbonitrile
CID 176927447
5-[6-(2-amino-3-cyanospiro[6,7-dihydro-5H-1-benzothiophene-4,3'-azetidine]-1'-yl)-5-cyano-2-methoxypyrimidin-4-yl]-3-chloro-N,N-dimethyl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-2-carboxamide;2-fluoro-2,3,5,6,7,8-hexahydro-1H-pyrrolizine
CID 177033370
4-(2-amino-3-cyanospiro[5,6-dihydrocyclopenta[b]thiophene-4,3'-azetidine]-1'-yl)-2-[[(8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-7H-pyrrolo[2,3-d]pyrimidine-5-carboxamide
CID 176927404
2-amino-1'-[6-[3-chloro-2-[(E)-N-methoxy-C-methylcarbonimidoyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]-5-cyano-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrimidin-4-yl]spiro[5,6-dihydrocyclopenta[b]thiophene-4,3'-azetidine]-3-carbonitrile
CID 171734064

Frequently Asked Questions

What is the IUPAC name of 2-amino-1'-[5-cyano-6-(3,8-diazabicyclo[3.2.1]octan-3-yl)-2-methoxypyrimidin-4-yl]spiro[5,6-dihydrocyclopenta[b]thiophene-4,3'-azetidine]-3-carbonitrile?
The IUPAC name of 2-amino-1'-[5-cyano-6-(3,8-diazabicyclo[3.2.1]octan-3-yl)-2-methoxypyrimidin-4-yl]spiro[5,6-dihydrocyclopenta[b]thiophene-4,3'-azetidine]-3-carbonitrile (CID 177033284) is 2-amino-1'-[5-cyano-6-(3,8-diazabicyclo[3.2.1]octan-3-yl)-2-methoxypyrimidin-4-yl]spiro[5,6-dihydrocyclopenta[b]thiophene-4,3'-azetidine]-3-carbonitrile.
What is the SMILES notation for 2-amino-1'-[5-cyano-6-(3,8-diazabicyclo[3.2.1]octan-3-yl)-2-methoxypyrimidin-4-yl]spiro[5,6-dihydrocyclopenta[b]thiophene-4,3'-azetidine]-3-carbonitrile?
The canonical SMILES for 2-amino-1'-[5-cyano-6-(3,8-diazabicyclo[3.2.1]octan-3-yl)-2-methoxypyrimidin-4-yl]spiro[5,6-dihydrocyclopenta[b]thiophene-4,3'-azetidine]-3-carbonitrile is COc1nc(N2CC3CCC(C2)N3)c(C#N)c(N2CC3(CCc4sc(N)c(C#N)c43)C2)n1.
What is the InChIKey of 2-amino-1'-[5-cyano-6-(3,8-diazabicyclo[3.2.1]octan-3-yl)-2-methoxypyrimidin-4-yl]spiro[5,6-dihydrocyclopenta[b]thiophene-4,3'-azetidine]-3-carbonitrile?
The InChIKey is BUVCZFMOYBPTOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24N8OS/c1-31-21-27-19(29-8-12-2-3-13(9-29)26-12)15(7-24)20(28-21)30-10-22(11-30)5-4-16-17(22)14(6-23)18(25)32-16/h12-13,26H,2-5,8-11,25H2,1H3.
What are the key properties of 2-amino-1'-[5-cyano-6-(3,8-diazabicyclo[3.2.1]octan-3-yl)-2-methoxypyrimidin-4-yl]spiro[5,6-dihydrocyclopenta[b]thiophene-4,3'-azetidine]-3-carbonitrile?
2-amino-1'-[5-cyano-6-(3,8-diazabicyclo[3.2.1]octan-3-yl)-2-methoxypyrimidin-4-yl]spiro[5,6-dihydrocyclopenta[b]thiophene-4,3'-azetidine]-3-carbonitrile has a molecular weight of 448.56 g/mol, XLogP of 1.52, 3 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-1'-[5-cyano-6-(3,8-diazabicyclo[3.2.1]octan-3-yl)-2-methoxypyrimidin-4-yl]spiro[5,6-dihydrocyclopenta[b]thiophene-4,3'-azetidine]-3-carbonitrile is sourced from PubChem (CID 177033284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).