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

C26H35N5O3S — CID 58117958

IUPAC(5S)-1-methyl-5-[[5-oxo-2-[4-(4-propan-2-ylphenoxy)piperidin-1-yl]-6,7-dihydrothieno[3,2-d]pyrimidin-4-yl]amino]piperidin-2-one
SMILESCC(C)c1ccc(OC2CCN(c3nc4c(c(N[C@H]5CCC(=O)N(C)C5)n3)S(=O)CC4)CC2)cc1
InChIInChI=1S/C26H35N5O3S/c1-17(2)18-4-7-20(8-5-18)34-21-10-13-31(14-11-21)26-28-22-12-15-35(33)24(22)25(29-26)27-19-6-9-23(32)30(3)16-19/h4-5,7-8,17,19,21H,6,9-16H2,1-3H3,(H,27,28,29)/t19-,35?/m0/s1
InChIKeyHEYQVQVNGPJRJG-WUTYVCDSSA-N
MW497.67 g/mol
LogP3.34
Rot. Bonds6

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

(5S)-1-methyl-5-[[5-oxo-2-[4-(4-propan-2-ylphenoxy)piperidin-1-yl]-6,7-dihydrothieno[3,2-d]pyrimidin-4-yl]amino]piperidin-2-one (PubChem CID 58117958) has the molecular formula C26H35N5O3S and a molecular weight of 497.67 g/mol. Its IUPAC name is (5S)-1-methyl-5-[[5-oxo-2-[4-(4-propan-2-ylphenoxy)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-(4-propan-2-ylphenoxy)piperidin-1-yl]-6,7-dihydrothieno[3,2-d]pyrimidin-4-yl]amino]piperidin-2-one
PubChem CID58117958
Molecular FormulaC26H35N5O3S
Molecular Weight497.67 g/mol
Exact Mass497.25
IUPAC Name(5S)-1-methyl-5-[[5-oxo-2-[4-(4-propan-2-ylphenoxy)piperidin-1-yl]-6,7-dihydrothieno[3,2-d]pyrimidin-4-yl]amino]piperidin-2-one
SMILESCC(C)c1ccc(OC2CCN(c3nc4c(c(N[C@H]5CCC(=O)N(C)C5)n3)S(=O)CC4)CC2)cc1
InChIInChI=1S/C26H35N5O3S/c1-17(2)18-4-7-20(8-5-18)34-21-10-13-31(14-11-21)26-28-22-12-15-35(33)24(22)25(29-26)27-19-6-9-23(32)30(3)16-19/h4-5,7-8,17,19,21H,6,9-16H2,1-3H3,(H,27,28,29)/t19-,35?/m0/s1
InChIKeyHEYQVQVNGPJRJG-WUTYVCDSSA-N
XLogP3.34
TPSA87.66 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.67
LogP ≤ 53.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze (5S)-1-methyl-5-[[5-oxo-2-[4-(4-propan-2-ylphenoxy)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-(4-propan-2-ylphenoxy)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-(4-propan-2-ylphenoxy)piperidin-1-yl]-6,7-dihydrothieno[3,2-d]pyrimidin-4-yl]amino]piperidin-2-one (CID 58117958) is (5S)-1-methyl-5-[[5-oxo-2-[4-(4-propan-2-ylphenoxy)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-(4-propan-2-ylphenoxy)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-(4-propan-2-ylphenoxy)piperidin-1-yl]-6,7-dihydrothieno[3,2-d]pyrimidin-4-yl]amino]piperidin-2-one is CC(C)c1ccc(OC2CCN(c3nc4c(c(N[C@H]5CCC(=O)N(C)C5)n3)S(=O)CC4)CC2)cc1.
What is the InChIKey of (5S)-1-methyl-5-[[5-oxo-2-[4-(4-propan-2-ylphenoxy)piperidin-1-yl]-6,7-dihydrothieno[3,2-d]pyrimidin-4-yl]amino]piperidin-2-one?
The InChIKey is HEYQVQVNGPJRJG-WUTYVCDSSA-N. The full InChI is InChI=1S/C26H35N5O3S/c1-17(2)18-4-7-20(8-5-18)34-21-10-13-31(14-11-21)26-28-22-12-15-35(33)24(22)25(29-26)27-19-6-9-23(32)30(3)16-19/h4-5,7-8,17,19,21H,6,9-16H2,1-3H3,(H,27,28,29)/t19-,35?/m0/s1.
What are the key properties of (5S)-1-methyl-5-[[5-oxo-2-[4-(4-propan-2-ylphenoxy)piperidin-1-yl]-6,7-dihydrothieno[3,2-d]pyrimidin-4-yl]amino]piperidin-2-one?
(5S)-1-methyl-5-[[5-oxo-2-[4-(4-propan-2-ylphenoxy)piperidin-1-yl]-6,7-dihydrothieno[3,2-d]pyrimidin-4-yl]amino]piperidin-2-one has a molecular weight of 497.67 g/mol, XLogP of 3.34, 6 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-(4-propan-2-ylphenoxy)piperidin-1-yl]-6,7-dihydrothieno[3,2-d]pyrimidin-4-yl]amino]piperidin-2-one is sourced from PubChem (CID 58117958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).