6-[cyclopentyl(hydroxy)methyl]-3-[4-[[(3R,7R)-2-methyl-2-azatricyclo[5.2.0.01,3]nonan-5-yl]oxy]phenyl]thieno[3,2-d]pyrimidin-4-one

C27H31N3O3S — CID 143525810

IUPAC6-[cyclopentyl(hydroxy)methyl]-3-[4-[[(3R,7R)-2-methyl-2-azatricyclo[5.2.0.01,3]nonan-5-yl]oxy]phenyl]thieno[3,2-d]pyrimidin-4-one
SMILESCN1[C@@H]2CC(Oc3ccc(-n4cnc5cc(C(O)C6CCCC6)sc5c4=O)cc3)C[C@H]3CCC321
InChIInChI=1S/C27H31N3O3S/c1-29-23-13-20(12-17-10-11-27(17,23)29)33-19-8-6-18(7-9-19)30-15-28-21-14-22(34-25(21)26(30)32)24(31)16-4-2-3-5-16/h6-9,14-17,20,23-24,31H,2-5,10-13H2,1H3/t17-,20?,23-,24?,27?,29?/m1/s1
InChIKeyHOTMVDNMSDVNGO-UQQNRFKWSA-N
MW477.63 g/mol
LogP4.67
Rot. Bonds5

About 6-[cyclopentyl(hydroxy)methyl]-3-[4-[[(3R,7R)-2-methyl-2-azatricyclo[5.2.0.01,3]nonan-5-yl]oxy]phenyl]thieno[3,2-d]pyrimidin-4-one

6-[cyclopentyl(hydroxy)methyl]-3-[4-[[(3R,7R)-2-methyl-2-azatricyclo[5.2.0.01,3]nonan-5-yl]oxy]phenyl]thieno[3,2-d]pyrimidin-4-one (PubChem CID 143525810) has the molecular formula C27H31N3O3S and a molecular weight of 477.63 g/mol. Its IUPAC name is 6-[cyclopentyl(hydroxy)methyl]-3-[4-[[(3R,7R)-2-methyl-2-azatricyclo[5.2.0.01,3]nonan-5-yl]oxy]phenyl]thieno[3,2-d]pyrimidin-4-one.

Molecular Properties

Compound Name6-[cyclopentyl(hydroxy)methyl]-3-[4-[[(3R,7R)-2-methyl-2-azatricyclo[5.2.0.01,3]nonan-5-yl]oxy]phenyl]thieno[3,2-d]pyrimidin-4-one
PubChem CID143525810
Molecular FormulaC27H31N3O3S
Molecular Weight477.63 g/mol
Exact Mass477.21
IUPAC Name6-[cyclopentyl(hydroxy)methyl]-3-[4-[[(3R,7R)-2-methyl-2-azatricyclo[5.2.0.01,3]nonan-5-yl]oxy]phenyl]thieno[3,2-d]pyrimidin-4-one
SMILESCN1[C@@H]2CC(Oc3ccc(-n4cnc5cc(C(O)C6CCCC6)sc5c4=O)cc3)C[C@H]3CCC321
InChIInChI=1S/C27H31N3O3S/c1-29-23-13-20(12-17-10-11-27(17,23)29)33-19-8-6-18(7-9-19)30-15-28-21-14-22(34-25(21)26(30)32)24(31)16-4-2-3-5-16/h6-9,14-17,20,23-24,31H,2-5,10-13H2,1H3/t17-,20?,23-,24?,27?,29?/m1/s1
InChIKeyHOTMVDNMSDVNGO-UQQNRFKWSA-N
XLogP4.67
TPSA67.36 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.63
LogP ≤ 54.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Analyze 6-[cyclopentyl(hydroxy)methyl]-3-[4-[[(3R,7R)-2-methyl-2-azatricyclo[5.2.0.01,3]nonan-5-yl]oxy]phenyl]thieno[3,2-d]pyrimidin-4-one with MolForge

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Related Compounds

3-[4-[(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)oxy]phenyl]-4-oxothieno[3,2-d]pyrimidine-6-carbaldehyde
CID 76627193
6-[(E)-1-hydroxypent-2-en-3-yl]-3-[4-[[(5S)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl]oxy]phenyl]thieno[3,2-d]pyrimidin-4-one
CID 154556044
3-[4-[[8-(3-fluoropropyl)-8-azabicyclo[3.2.1]octan-3-yl]oxy]phenyl]-6-(3-hydroxybut-1-ynyl)thieno[3,2-d]pyrimidin-4-one
CID 24969505
6-(cyclopentanecarbonyl)-3-[4-(4-methyl-1,4-diazepan-1-yl)phenyl]thieno[3,2-d]pyrimidin-4-one
CID 24859570
3-(4-bromophenyl)-10-(cyclopropylamino)-6-methylpyrimido[4,5-h][1,3]thiazonin-4-one
CID 71190960
3-[4-(1-cyclobutylpiperidin-4-yl)oxyphenyl]-5-methylquinazolin-4-one
CID 172752765
3-[3-fluoro-4-(2-pyrrolidin-1-ylethoxy)phenyl]-6-(2-hydroxy-3-methylbutyl)thieno[3,2-d]pyrimidin-4-one
CID 24969418
cyclobutyl-(4-cyclopropyloxyphenyl)methanol
CID 114518671
3-(4-piperidin-4-yloxyphenyl)benzimidazole-5-carboxylic acid
CID 66550615
3-[4-[[(1R,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methoxy]phenyl]-6-(4-chlorophenyl)thieno[3,2-d]pyrimidin-4-one
CID 24969323
3-(3-bromo-4-hydroxyphenyl)-6-(2-cyclopropylethynyl)thieno[3,2-d]pyrimidin-4-one
CID 143525829
13-[cyclopropyl(methyl)amino]-5-(4-methoxyphenyl)-8-thia-3,5,10,12-tetrazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,9,11-pentaen-6-one
CID 16730193

Frequently Asked Questions

What is the IUPAC name of 6-[cyclopentyl(hydroxy)methyl]-3-[4-[[(3R,7R)-2-methyl-2-azatricyclo[5.2.0.01,3]nonan-5-yl]oxy]phenyl]thieno[3,2-d]pyrimidin-4-one?
The IUPAC name of 6-[cyclopentyl(hydroxy)methyl]-3-[4-[[(3R,7R)-2-methyl-2-azatricyclo[5.2.0.01,3]nonan-5-yl]oxy]phenyl]thieno[3,2-d]pyrimidin-4-one (CID 143525810) is 6-[cyclopentyl(hydroxy)methyl]-3-[4-[[(3R,7R)-2-methyl-2-azatricyclo[5.2.0.01,3]nonan-5-yl]oxy]phenyl]thieno[3,2-d]pyrimidin-4-one.
What is the SMILES notation for 6-[cyclopentyl(hydroxy)methyl]-3-[4-[[(3R,7R)-2-methyl-2-azatricyclo[5.2.0.01,3]nonan-5-yl]oxy]phenyl]thieno[3,2-d]pyrimidin-4-one?
The canonical SMILES for 6-[cyclopentyl(hydroxy)methyl]-3-[4-[[(3R,7R)-2-methyl-2-azatricyclo[5.2.0.01,3]nonan-5-yl]oxy]phenyl]thieno[3,2-d]pyrimidin-4-one is CN1[C@@H]2CC(Oc3ccc(-n4cnc5cc(C(O)C6CCCC6)sc5c4=O)cc3)C[C@H]3CCC321.
What is the InChIKey of 6-[cyclopentyl(hydroxy)methyl]-3-[4-[[(3R,7R)-2-methyl-2-azatricyclo[5.2.0.01,3]nonan-5-yl]oxy]phenyl]thieno[3,2-d]pyrimidin-4-one?
The InChIKey is HOTMVDNMSDVNGO-UQQNRFKWSA-N. The full InChI is InChI=1S/C27H31N3O3S/c1-29-23-13-20(12-17-10-11-27(17,23)29)33-19-8-6-18(7-9-19)30-15-28-21-14-22(34-25(21)26(30)32)24(31)16-4-2-3-5-16/h6-9,14-17,20,23-24,31H,2-5,10-13H2,1H3/t17-,20?,23-,24?,27?,29?/m1/s1.
What are the key properties of 6-[cyclopentyl(hydroxy)methyl]-3-[4-[[(3R,7R)-2-methyl-2-azatricyclo[5.2.0.01,3]nonan-5-yl]oxy]phenyl]thieno[3,2-d]pyrimidin-4-one?
6-[cyclopentyl(hydroxy)methyl]-3-[4-[[(3R,7R)-2-methyl-2-azatricyclo[5.2.0.01,3]nonan-5-yl]oxy]phenyl]thieno[3,2-d]pyrimidin-4-one has a molecular weight of 477.63 g/mol, XLogP of 4.67, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[cyclopentyl(hydroxy)methyl]-3-[4-[[(3R,7R)-2-methyl-2-azatricyclo[5.2.0.01,3]nonan-5-yl]oxy]phenyl]thieno[3,2-d]pyrimidin-4-one is sourced from PubChem (CID 143525810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).