(3R)-3-[4-[[5-(4-fluorophenyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]oxolan-2-one

C21H21FN4O2S — CID 97242121

IUPAC(3R)-3-[4-[[5-(4-fluorophenyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]oxolan-2-one
SMILESO=C1OCC[C@H]1N1CCC(Nc2ncnc3scc(-c4ccc(F)cc4)c23)CC1
InChIInChI=1S/C21H21FN4O2S/c22-14-3-1-13(2-4-14)16-11-29-20-18(16)19(23-12-24-20)25-15-5-8-26(9-6-15)17-7-10-28-21(17)27/h1-4,11-12,15,17H,5-10H2,(H,23,24,25)/t17-/m1/s1
InChIKeyBGNWLRDTLATSTM-QGZVFWFLSA-N
MW412.49 g/mol
LogP3.69
Rot. Bonds4

About (3R)-3-[4-[[5-(4-fluorophenyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]oxolan-2-one

(3R)-3-[4-[[5-(4-fluorophenyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]oxolan-2-one (PubChem CID 97242121) has the molecular formula C21H21FN4O2S and a molecular weight of 412.49 g/mol. Its IUPAC name is (3R)-3-[4-[[5-(4-fluorophenyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]oxolan-2-one.

Molecular Properties

Compound Name(3R)-3-[4-[[5-(4-fluorophenyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]oxolan-2-one
PubChem CID97242121
Molecular FormulaC21H21FN4O2S
Molecular Weight412.49 g/mol
Exact Mass412.14
IUPAC Name(3R)-3-[4-[[5-(4-fluorophenyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]oxolan-2-one
SMILESO=C1OCC[C@H]1N1CCC(Nc2ncnc3scc(-c4ccc(F)cc4)c23)CC1
InChIInChI=1S/C21H21FN4O2S/c22-14-3-1-13(2-4-14)16-11-29-20-18(16)19(23-12-24-20)25-15-5-8-26(9-6-15)17-7-10-28-21(17)27/h1-4,11-12,15,17H,5-10H2,(H,23,24,25)/t17-/m1/s1
InChIKeyBGNWLRDTLATSTM-QGZVFWFLSA-N
XLogP3.69
TPSA67.35 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.49
LogP ≤ 53.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze (3R)-3-[4-[[5-(4-fluorophenyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]oxolan-2-one with MolForge

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Related Compounds

3-Methyl-2-(5-phenyl-thieno[2,3-d]pyrimidin-4-ylamino)-pentanoic acid
CID 2928111
N-(4-morpholin-4-ylcyclohexyl)-[1]benzothiolo[2,3-d]pyrimidin-4-amine
CID 73053622
(2~{R})-2-[[6-ethyl-5-(2-methylphenyl)thieno[2,3-d]pyrimidin-4-yl]amino]-3-phenyl-propanoic acid
CID 138756814
Ethyl [(4-amino-7-benzyl-5,6,7,8-tetrahydropyrido[4',3':4,5]thieno[2,3-d]pyrimidin-2-yl)sulfanyl]acetate
CID 1087479
(2-Morpholin-4-yl-ethyl)-(5-p-tolyl-thieno[2,3-d]pyrimidin-4-yl)-amine
CID 1147018
4-Hydroxy-1-[2-(morpholin-4-ylmethyl)-5-phenylthieno[2,3-d]pyrimidin-4-yl]pyrrolidine-2-carboxamide
CID 2997684
ethyl 2-[[4-(3,4-dihydro-1H-isoquinolin-2-yl)-5-methylthieno[2,3-d]pyrimidine-6-carbonyl]amino]acetate
CID 4162445
4-{5-Phenylthieno[2,3-d]pyrimidin-4-yl}morpholine
CID 693923
N-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)-L-phenylalanine
CID 805371
4-Methyl-2-(5-phenyl-thieno[2,3-d]pyrimidin-4-ylamino)-pentanoic acid
CID 3151032
(2-Morpholin-4-ylethyl)(5-phenylthiopheno[3,2-e]pyrimidin-4-yl)amine
CID 703074
N-(2-methoxyethyl)-5-phenylthieno[2,3-d]pyrimidin-4-amine
CID 1602027

Frequently Asked Questions

What is the IUPAC name of (3R)-3-[4-[[5-(4-fluorophenyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]oxolan-2-one?
The IUPAC name of (3R)-3-[4-[[5-(4-fluorophenyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]oxolan-2-one (CID 97242121) is (3R)-3-[4-[[5-(4-fluorophenyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]oxolan-2-one.
What is the SMILES notation for (3R)-3-[4-[[5-(4-fluorophenyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]oxolan-2-one?
The canonical SMILES for (3R)-3-[4-[[5-(4-fluorophenyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]oxolan-2-one is O=C1OCC[C@H]1N1CCC(Nc2ncnc3scc(-c4ccc(F)cc4)c23)CC1.
What is the InChIKey of (3R)-3-[4-[[5-(4-fluorophenyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]oxolan-2-one?
The InChIKey is BGNWLRDTLATSTM-QGZVFWFLSA-N. The full InChI is InChI=1S/C21H21FN4O2S/c22-14-3-1-13(2-4-14)16-11-29-20-18(16)19(23-12-24-20)25-15-5-8-26(9-6-15)17-7-10-28-21(17)27/h1-4,11-12,15,17H,5-10H2,(H,23,24,25)/t17-/m1/s1.
What are the key properties of (3R)-3-[4-[[5-(4-fluorophenyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]oxolan-2-one?
(3R)-3-[4-[[5-(4-fluorophenyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]oxolan-2-one has a molecular weight of 412.49 g/mol, XLogP of 3.69, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-[4-[[5-(4-fluorophenyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]oxolan-2-one is sourced from PubChem (CID 97242121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).