(5S)-5-[[2-[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-yl]amino]-1-methylpiperidin-2-one

C23H28ClN5O3S — CID 58117950

IUPAC(5S)-5-[[2-[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-yl]amino]-1-methylpiperidin-2-one
SMILESCN1C[C@@H](Nc2nc(N3CCC(O)(c4ccc(Cl)cc4)CC3)nc3c2S(=O)CC3)CCC1=O
InChIInChI=1S/C23H28ClN5O3S/c1-28-14-17(6-7-19(28)30)25-21-20-18(8-13-33(20)32)26-22(27-21)29-11-9-23(31,10-12-29)15-2-4-16(24)5-3-15/h2-5,17,31H,6-14H2,1H3,(H,25,26,27)/t17-,33?/m0/s1
InChIKeyFFMLUDLKTSEAKR-PELDHITCSA-N
MW490.03 g/mol
LogP2.31
Rot. Bonds4

About (5S)-5-[[2-[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-yl]amino]-1-methylpiperidin-2-one

(5S)-5-[[2-[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-yl]amino]-1-methylpiperidin-2-one (PubChem CID 58117950) has the molecular formula C23H28ClN5O3S and a molecular weight of 490.03 g/mol. Its IUPAC name is (5S)-5-[[2-[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-yl]amino]-1-methylpiperidin-2-one.

Molecular Properties

Compound Name(5S)-5-[[2-[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-yl]amino]-1-methylpiperidin-2-one
PubChem CID58117950
Molecular FormulaC23H28ClN5O3S
Molecular Weight490.03 g/mol
Exact Mass489.16
IUPAC Name(5S)-5-[[2-[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-yl]amino]-1-methylpiperidin-2-one
SMILESCN1C[C@@H](Nc2nc(N3CCC(O)(c4ccc(Cl)cc4)CC3)nc3c2S(=O)CC3)CCC1=O
InChIInChI=1S/C23H28ClN5O3S/c1-28-14-17(6-7-19(28)30)25-21-20-18(8-13-33(20)32)26-22(27-21)29-11-9-23(31,10-12-29)15-2-4-16(24)5-3-15/h2-5,17,31H,6-14H2,1H3,(H,25,26,27)/t17-,33?/m0/s1
InChIKeyFFMLUDLKTSEAKR-PELDHITCSA-N
XLogP2.31
TPSA98.66 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.03
LogP ≤ 52.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze (5S)-5-[[2-[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-yl]amino]-1-methylpiperidin-2-one with MolForge

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Related Compounds

5-[[(5S)-2-[4-(4-chloro-2-methylphenyl)piperazin-1-yl]-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-yl]amino]-1-methylpiperidin-2-one
CID 123937009
4-(4-chlorophenyl)-1-[4-[[(2R)-1-hydroxy-3-methylbutan-2-yl]amino]-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]piperidin-4-ol
CID 58117750
(5S)-5-[[2-[4-(1-benzofuran-2-yl)piperidin-1-yl]-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-yl]amino]-1-methylpiperidin-2-one
CID 58117653
2-[6-(4-chlorophenyl)-6-methyl-1,3-oxazinan-3-yl]-N-(oxan-4-yl)-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-amine
CID 70265756
N-[[4-[(2Z,4Z)-hexa-2,4-dienyl]-1-[4-[[(3S)-1-methyl-6-oxopiperidin-3-yl]amino]-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]piperidin-4-yl]methyl]-3-methoxypropanamide
CID 143791924
1-[4-[[(2R)-1-hydroxy-3-methylbutan-2-yl]amino]-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]-4-(4-methylphenyl)piperidin-4-ol
CID 58117617
2-[4-(4-chloro-2-methylphenyl)-1,4-diazepan-1-yl]-N-(oxan-4-yl)-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-amine
CID 143795753
2-[4-(6-chloropyridazin-3-yl)piperazin-1-yl]-N-(oxan-4-yl)-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-amine
CID 25263838
2-[4-[4-(oxan-4-ylamino)-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]piperazin-1-yl]phenol
CID 42606536
4-(3-fluoro-5-methylphenyl)-1-[4-[[1-(hydroxymethyl)cyclopropyl]amino]-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]piperidin-4-ol
CID 58117706
2-[4-(3,5-dichlorophenyl)piperidin-1-yl]-N-(oxan-4-yl)-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-amine
CID 58117888
2-chloro-N-(oxan-4-yl)-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-amine;2-[4-(2-chlorophenyl)piperazin-1-yl]-N-(oxan-4-yl)-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-amine;methane
CID 161280208

Frequently Asked Questions

What is the IUPAC name of (5S)-5-[[2-[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-yl]amino]-1-methylpiperidin-2-one?
The IUPAC name of (5S)-5-[[2-[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-yl]amino]-1-methylpiperidin-2-one (CID 58117950) is (5S)-5-[[2-[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-yl]amino]-1-methylpiperidin-2-one.
What is the SMILES notation for (5S)-5-[[2-[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-yl]amino]-1-methylpiperidin-2-one?
The canonical SMILES for (5S)-5-[[2-[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-yl]amino]-1-methylpiperidin-2-one is CN1C[C@@H](Nc2nc(N3CCC(O)(c4ccc(Cl)cc4)CC3)nc3c2S(=O)CC3)CCC1=O.
What is the InChIKey of (5S)-5-[[2-[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-yl]amino]-1-methylpiperidin-2-one?
The InChIKey is FFMLUDLKTSEAKR-PELDHITCSA-N. The full InChI is InChI=1S/C23H28ClN5O3S/c1-28-14-17(6-7-19(28)30)25-21-20-18(8-13-33(20)32)26-22(27-21)29-11-9-23(31,10-12-29)15-2-4-16(24)5-3-15/h2-5,17,31H,6-14H2,1H3,(H,25,26,27)/t17-,33?/m0/s1.
What are the key properties of (5S)-5-[[2-[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-yl]amino]-1-methylpiperidin-2-one?
(5S)-5-[[2-[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-yl]amino]-1-methylpiperidin-2-one has a molecular weight of 490.03 g/mol, XLogP of 2.31, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-5-[[2-[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-yl]amino]-1-methylpiperidin-2-one is sourced from PubChem (CID 58117950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).