(5S)-1-methyl-5-[[5-oxo-2-[4-(3H-pyrrol-5-yl)piperidin-1-yl]-6,7-dihydrothieno[3,2-d]pyrimidin-4-yl]amino]piperidin-2-one

C21H28N6O2S — CID 58117593

IUPAC(5S)-1-methyl-5-[[5-oxo-2-[4-(3H-pyrrol-5-yl)piperidin-1-yl]-6,7-dihydrothieno[3,2-d]pyrimidin-4-yl]amino]piperidin-2-one
SMILESCN1C[C@@H](Nc2nc(N3CCC(C4=CCC=N4)CC3)nc3c2S(=O)CC3)CCC1=O
InChIInChI=1S/C21H28N6O2S/c1-26-13-15(4-5-18(26)28)23-20-19-17(8-12-30(19)29)24-21(25-20)27-10-6-14(7-11-27)16-3-2-9-22-16/h3,9,14-15H,2,4-8,10-13H2,1H3,(H,23,24,25)/t15-,30?/m0/s1
InChIKeyVRHZQFNUXXHWGC-ZGTMUKSFSA-N
MW428.56 g/mol
LogP1.75
Rot. Bonds4

About (5S)-1-methyl-5-[[5-oxo-2-[4-(3H-pyrrol-5-yl)piperidin-1-yl]-6,7-dihydrothieno[3,2-d]pyrimidin-4-yl]amino]piperidin-2-one

(5S)-1-methyl-5-[[5-oxo-2-[4-(3H-pyrrol-5-yl)piperidin-1-yl]-6,7-dihydrothieno[3,2-d]pyrimidin-4-yl]amino]piperidin-2-one (PubChem CID 58117593) has the molecular formula C21H28N6O2S and a molecular weight of 428.56 g/mol. Its IUPAC name is (5S)-1-methyl-5-[[5-oxo-2-[4-(3H-pyrrol-5-yl)piperidin-1-yl]-6,7-dihydrothieno[3,2-d]pyrimidin-4-yl]amino]piperidin-2-one.

Molecular Properties

Compound Name(5S)-1-methyl-5-[[5-oxo-2-[4-(3H-pyrrol-5-yl)piperidin-1-yl]-6,7-dihydrothieno[3,2-d]pyrimidin-4-yl]amino]piperidin-2-one
PubChem CID58117593
Molecular FormulaC21H28N6O2S
Molecular Weight428.56 g/mol
Exact Mass428.20
IUPAC Name(5S)-1-methyl-5-[[5-oxo-2-[4-(3H-pyrrol-5-yl)piperidin-1-yl]-6,7-dihydrothieno[3,2-d]pyrimidin-4-yl]amino]piperidin-2-one
SMILESCN1C[C@@H](Nc2nc(N3CCC(C4=CCC=N4)CC3)nc3c2S(=O)CC3)CCC1=O
InChIInChI=1S/C21H28N6O2S/c1-26-13-15(4-5-18(26)28)23-20-19-17(8-12-30(19)29)24-21(25-20)27-10-6-14(7-11-27)16-3-2-9-22-16/h3,9,14-15H,2,4-8,10-13H2,1H3,(H,23,24,25)/t15-,30?/m0/s1
InChIKeyVRHZQFNUXXHWGC-ZGTMUKSFSA-N
XLogP1.75
TPSA90.79 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.56
LogP ≤ 51.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze (5S)-1-methyl-5-[[5-oxo-2-[4-(3H-pyrrol-5-yl)piperidin-1-yl]-6,7-dihydrothieno[3,2-d]pyrimidin-4-yl]amino]piperidin-2-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (5S)-1-methyl-5-[[5-oxo-2-[4-(3H-pyrrol-5-yl)piperidin-1-yl]-6,7-dihydrothieno[3,2-d]pyrimidin-4-yl]amino]piperidin-2-one?
The IUPAC name of (5S)-1-methyl-5-[[5-oxo-2-[4-(3H-pyrrol-5-yl)piperidin-1-yl]-6,7-dihydrothieno[3,2-d]pyrimidin-4-yl]amino]piperidin-2-one (CID 58117593) is (5S)-1-methyl-5-[[5-oxo-2-[4-(3H-pyrrol-5-yl)piperidin-1-yl]-6,7-dihydrothieno[3,2-d]pyrimidin-4-yl]amino]piperidin-2-one.
What is the SMILES notation for (5S)-1-methyl-5-[[5-oxo-2-[4-(3H-pyrrol-5-yl)piperidin-1-yl]-6,7-dihydrothieno[3,2-d]pyrimidin-4-yl]amino]piperidin-2-one?
The canonical SMILES for (5S)-1-methyl-5-[[5-oxo-2-[4-(3H-pyrrol-5-yl)piperidin-1-yl]-6,7-dihydrothieno[3,2-d]pyrimidin-4-yl]amino]piperidin-2-one is CN1C[C@@H](Nc2nc(N3CCC(C4=CCC=N4)CC3)nc3c2S(=O)CC3)CCC1=O.
What is the InChIKey of (5S)-1-methyl-5-[[5-oxo-2-[4-(3H-pyrrol-5-yl)piperidin-1-yl]-6,7-dihydrothieno[3,2-d]pyrimidin-4-yl]amino]piperidin-2-one?
The InChIKey is VRHZQFNUXXHWGC-ZGTMUKSFSA-N. The full InChI is InChI=1S/C21H28N6O2S/c1-26-13-15(4-5-18(26)28)23-20-19-17(8-12-30(19)29)24-21(25-20)27-10-6-14(7-11-27)16-3-2-9-22-16/h3,9,14-15H,2,4-8,10-13H2,1H3,(H,23,24,25)/t15-,30?/m0/s1.
What are the key properties of (5S)-1-methyl-5-[[5-oxo-2-[4-(3H-pyrrol-5-yl)piperidin-1-yl]-6,7-dihydrothieno[3,2-d]pyrimidin-4-yl]amino]piperidin-2-one?
(5S)-1-methyl-5-[[5-oxo-2-[4-(3H-pyrrol-5-yl)piperidin-1-yl]-6,7-dihydrothieno[3,2-d]pyrimidin-4-yl]amino]piperidin-2-one has a molecular weight of 428.56 g/mol, XLogP of 1.75, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-1-methyl-5-[[5-oxo-2-[4-(3H-pyrrol-5-yl)piperidin-1-yl]-6,7-dihydrothieno[3,2-d]pyrimidin-4-yl]amino]piperidin-2-one is sourced from PubChem (CID 58117593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).