(5S,6S)-2-amino-3,6-dimethyl-5-(1-methylsulfonylpiperidin-4-yl)-6-(4-pyrimidin-5-ylthiophen-2-yl)-5H-pyrimidin-4-one

C20H26N6O3S2 — CID 70304660

IUPAC(5S,6S)-2-amino-3,6-dimethyl-5-(1-methylsulfonylpiperidin-4-yl)-6-(4-pyrimidin-5-ylthiophen-2-yl)-5H-pyrimidin-4-one
SMILESCN1C(=O)[C@@H](C2CCN(S(C)(=O)=O)CC2)[C@@](C)(c2cc(-c3cncnc3)cs2)N=C1N
InChIInChI=1S/C20H26N6O3S2/c1-20(16-8-14(11-30-16)15-9-22-12-23-10-15)17(18(27)25(2)19(21)24-20)13-4-6-26(7-5-13)31(3,28)29/h8-13,17H,4-7H2,1-3H3,(H2,21,24)/t17-,20-/m1/s1
InChIKeyTYQZGGJZEMXWAY-YLJYHZDGSA-N
MW462.60 g/mol
LogP1.49
Rot. Bonds4

About (5S,6S)-2-amino-3,6-dimethyl-5-(1-methylsulfonylpiperidin-4-yl)-6-(4-pyrimidin-5-ylthiophen-2-yl)-5H-pyrimidin-4-one

(5S,6S)-2-amino-3,6-dimethyl-5-(1-methylsulfonylpiperidin-4-yl)-6-(4-pyrimidin-5-ylthiophen-2-yl)-5H-pyrimidin-4-one (PubChem CID 70304660) has the molecular formula C20H26N6O3S2 and a molecular weight of 462.60 g/mol. Its IUPAC name is (5S,6S)-2-amino-3,6-dimethyl-5-(1-methylsulfonylpiperidin-4-yl)-6-(4-pyrimidin-5-ylthiophen-2-yl)-5H-pyrimidin-4-one.

Molecular Properties

Compound Name(5S,6S)-2-amino-3,6-dimethyl-5-(1-methylsulfonylpiperidin-4-yl)-6-(4-pyrimidin-5-ylthiophen-2-yl)-5H-pyrimidin-4-one
PubChem CID70304660
Molecular FormulaC20H26N6O3S2
Molecular Weight462.60 g/mol
Exact Mass462.15
IUPAC Name(5S,6S)-2-amino-3,6-dimethyl-5-(1-methylsulfonylpiperidin-4-yl)-6-(4-pyrimidin-5-ylthiophen-2-yl)-5H-pyrimidin-4-one
SMILESCN1C(=O)[C@@H](C2CCN(S(C)(=O)=O)CC2)[C@@](C)(c2cc(-c3cncnc3)cs2)N=C1N
InChIInChI=1S/C20H26N6O3S2/c1-20(16-8-14(11-30-16)15-9-22-12-23-10-15)17(18(27)25(2)19(21)24-20)13-4-6-26(7-5-13)31(3,28)29/h8-13,17H,4-7H2,1-3H3,(H2,21,24)/t17-,20-/m1/s1
InChIKeyTYQZGGJZEMXWAY-YLJYHZDGSA-N
XLogP1.49
TPSA121.85 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.60
LogP ≤ 51.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of (5S,6S)-2-amino-3,6-dimethyl-5-(1-methylsulfonylpiperidin-4-yl)-6-(4-pyrimidin-5-ylthiophen-2-yl)-5H-pyrimidin-4-one?
The IUPAC name of (5S,6S)-2-amino-3,6-dimethyl-5-(1-methylsulfonylpiperidin-4-yl)-6-(4-pyrimidin-5-ylthiophen-2-yl)-5H-pyrimidin-4-one (CID 70304660) is (5S,6S)-2-amino-3,6-dimethyl-5-(1-methylsulfonylpiperidin-4-yl)-6-(4-pyrimidin-5-ylthiophen-2-yl)-5H-pyrimidin-4-one.
What is the SMILES notation for (5S,6S)-2-amino-3,6-dimethyl-5-(1-methylsulfonylpiperidin-4-yl)-6-(4-pyrimidin-5-ylthiophen-2-yl)-5H-pyrimidin-4-one?
The canonical SMILES for (5S,6S)-2-amino-3,6-dimethyl-5-(1-methylsulfonylpiperidin-4-yl)-6-(4-pyrimidin-5-ylthiophen-2-yl)-5H-pyrimidin-4-one is CN1C(=O)[C@@H](C2CCN(S(C)(=O)=O)CC2)[C@@](C)(c2cc(-c3cncnc3)cs2)N=C1N.
What is the InChIKey of (5S,6S)-2-amino-3,6-dimethyl-5-(1-methylsulfonylpiperidin-4-yl)-6-(4-pyrimidin-5-ylthiophen-2-yl)-5H-pyrimidin-4-one?
The InChIKey is TYQZGGJZEMXWAY-YLJYHZDGSA-N. The full InChI is InChI=1S/C20H26N6O3S2/c1-20(16-8-14(11-30-16)15-9-22-12-23-10-15)17(18(27)25(2)19(21)24-20)13-4-6-26(7-5-13)31(3,28)29/h8-13,17H,4-7H2,1-3H3,(H2,21,24)/t17-,20-/m1/s1.
What are the key properties of (5S,6S)-2-amino-3,6-dimethyl-5-(1-methylsulfonylpiperidin-4-yl)-6-(4-pyrimidin-5-ylthiophen-2-yl)-5H-pyrimidin-4-one?
(5S,6S)-2-amino-3,6-dimethyl-5-(1-methylsulfonylpiperidin-4-yl)-6-(4-pyrimidin-5-ylthiophen-2-yl)-5H-pyrimidin-4-one has a molecular weight of 462.60 g/mol, XLogP of 1.49, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (5S,6S)-2-amino-3,6-dimethyl-5-(1-methylsulfonylpiperidin-4-yl)-6-(4-pyrimidin-5-ylthiophen-2-yl)-5H-pyrimidin-4-one is sourced from PubChem (CID 70304660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).