3-[4-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]phenyl]-6-(3-hydroxy-3-methylbut-1-en-2-yl)thieno[3,2-d]pyrimidin-4-one

C23H28N4O2S — CID 143525450

IUPAC3-[4-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]phenyl]-6-(3-hydroxy-3-methylbut-1-en-2-yl)thieno[3,2-d]pyrimidin-4-one
SMILESC=C(c1cc2ncn(-c3ccc(N4CC[C@@H](N(C)C)C4)cc3)c(=O)c2s1)C(C)(C)O
InChIInChI=1S/C23H28N4O2S/c1-15(23(2,3)29)20-12-19-21(30-20)22(28)27(14-24-19)17-8-6-16(7-9-17)26-11-10-18(13-26)25(4)5/h6-9,12,14,18,29H,1,10-11,13H2,2-5H3/t18-/m1/s1
InChIKeySQNQQUZGNVGNPT-GOSISDBHSA-N
MW424.57 g/mol
LogP3.37
Rot. Bonds5

About 3-[4-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]phenyl]-6-(3-hydroxy-3-methylbut-1-en-2-yl)thieno[3,2-d]pyrimidin-4-one

3-[4-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]phenyl]-6-(3-hydroxy-3-methylbut-1-en-2-yl)thieno[3,2-d]pyrimidin-4-one (PubChem CID 143525450) has the molecular formula C23H28N4O2S and a molecular weight of 424.57 g/mol. Its IUPAC name is 3-[4-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]phenyl]-6-(3-hydroxy-3-methylbut-1-en-2-yl)thieno[3,2-d]pyrimidin-4-one.

Molecular Properties

Compound Name3-[4-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]phenyl]-6-(3-hydroxy-3-methylbut-1-en-2-yl)thieno[3,2-d]pyrimidin-4-one
PubChem CID143525450
Molecular FormulaC23H28N4O2S
Molecular Weight424.57 g/mol
Exact Mass424.19
IUPAC Name3-[4-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]phenyl]-6-(3-hydroxy-3-methylbut-1-en-2-yl)thieno[3,2-d]pyrimidin-4-one
SMILESC=C(c1cc2ncn(-c3ccc(N4CC[C@@H](N(C)C)C4)cc3)c(=O)c2s1)C(C)(C)O
InChIInChI=1S/C23H28N4O2S/c1-15(23(2,3)29)20-12-19-21(30-20)22(28)27(14-24-19)17-8-6-16(7-9-17)26-11-10-18(13-26)25(4)5/h6-9,12,14,18,29H,1,10-11,13H2,2-5H3/t18-/m1/s1
InChIKeySQNQQUZGNVGNPT-GOSISDBHSA-N
XLogP3.37
TPSA61.60 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.57
LogP ≤ 53.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Related Compounds

6-(cyclopentanecarbonyl)-3-[4-(4-methyl-1,4-diazepan-1-yl)phenyl]thieno[3,2-d]pyrimidin-4-one
CID 24859570
4-bromo-1-[4-[3-(dimethylamino)pyrrolidin-1-yl]phenyl]pyridin-2-one
CID 71154282
6-[3-(dimethylamino)pyrrolidin-1-yl]-3-hydroxy-1-methyl-3H-indol-2-one
CID 81309665
1-(6-tert-butyl-3-pyridinyl)-N,N-dimethylpyrrolidin-3-amine
CID 134595807
1-[2-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]-1,3-benzothiazol-6-yl]-4-oxo-6-(4-pyrrolidin-1-ylphenyl)pyridine-3-carboxylic acid
CID 142441565
[4-[3-(dimethylamino)pyrrolidin-1-yl]phenyl]methanol
CID 63164119
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
2,7-bis[3-(dimethylamino)pyrrolidin-1-yl]fluoren-9-one;dihydrochloride
CID 67164499
3-(4-bromophenyl)-10-(cyclopropylamino)-6-methylpyrimido[4,5-h][1,3]thiazonin-4-one
CID 71190960
6-cyclopropyl-3-[4-[4-(2-methylsulfonylethyl)-1,4-diazepan-1-yl]phenyl]thieno[3,2-d]pyrimidin-4-one
CID 71173052
6-(4-chlorophenyl)-3-[4-(3-hydroxypyrrolidin-1-yl)-3-methoxyphenyl]thieno[3,2-d]pyrimidin-4-one
CID 72954268
tert-butyl-[(1S)-1-[4-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]phenyl]ethyl]carbamic acid
CID 68687199

Frequently Asked Questions

What is the IUPAC name of 3-[4-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]phenyl]-6-(3-hydroxy-3-methylbut-1-en-2-yl)thieno[3,2-d]pyrimidin-4-one?
The IUPAC name of 3-[4-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]phenyl]-6-(3-hydroxy-3-methylbut-1-en-2-yl)thieno[3,2-d]pyrimidin-4-one (CID 143525450) is 3-[4-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]phenyl]-6-(3-hydroxy-3-methylbut-1-en-2-yl)thieno[3,2-d]pyrimidin-4-one.
What is the SMILES notation for 3-[4-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]phenyl]-6-(3-hydroxy-3-methylbut-1-en-2-yl)thieno[3,2-d]pyrimidin-4-one?
The canonical SMILES for 3-[4-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]phenyl]-6-(3-hydroxy-3-methylbut-1-en-2-yl)thieno[3,2-d]pyrimidin-4-one is C=C(c1cc2ncn(-c3ccc(N4CC[C@@H](N(C)C)C4)cc3)c(=O)c2s1)C(C)(C)O.
What is the InChIKey of 3-[4-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]phenyl]-6-(3-hydroxy-3-methylbut-1-en-2-yl)thieno[3,2-d]pyrimidin-4-one?
The InChIKey is SQNQQUZGNVGNPT-GOSISDBHSA-N. The full InChI is InChI=1S/C23H28N4O2S/c1-15(23(2,3)29)20-12-19-21(30-20)22(28)27(14-24-19)17-8-6-16(7-9-17)26-11-10-18(13-26)25(4)5/h6-9,12,14,18,29H,1,10-11,13H2,2-5H3/t18-/m1/s1.
What are the key properties of 3-[4-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]phenyl]-6-(3-hydroxy-3-methylbut-1-en-2-yl)thieno[3,2-d]pyrimidin-4-one?
3-[4-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]phenyl]-6-(3-hydroxy-3-methylbut-1-en-2-yl)thieno[3,2-d]pyrimidin-4-one has a molecular weight of 424.57 g/mol, XLogP of 3.37, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]phenyl]-6-(3-hydroxy-3-methylbut-1-en-2-yl)thieno[3,2-d]pyrimidin-4-one is sourced from PubChem (CID 143525450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).