(4-amino-2-ethylsulfinylpyrimidin-5-yl)-(3-methoxy-2-pyridinyl)methanone;[4-amino-2-[(1-methylsulfonylpiperidin-4-yl)amino]pyrimidin-5-yl]-(3-methoxy-2-pyridinyl)methanone;methane;1-methylsulfonylpiperidin-4-amine

C37H54N12O9S3 — CID 157435613

IUPAC(4-amino-2-ethylsulfinylpyrimidin-5-yl)-(3-methoxy-2-pyridinyl)methanone;[4-amino-2-[(1-methylsulfonylpiperidin-4-yl)amino]pyrimidin-5-yl]-(3-methoxy-2-pyridinyl)methanone;methane;1-methylsulfonylpiperidin-4-amine
SMILESC.CCS(=O)c1ncc(C(=O)c2ncccc2OC)c(N)n1.COc1cccnc1C(=O)c1cnc(NC2CCN(S(C)(=O)=O)CC2)nc1N.CS(=O)(=O)N1CCC(N)CC1
InChIInChI=1S/C17H22N6O4S.C13H14N4O3S.C6H14N2O2S.CH4/c1-27-13-4-3-7-19-14(13)15(24)12-10-20-17(22-16(12)18)21-11-5-8-23(9-6-11)28(2,25)26;1-3-21(19)13-16-7-8(12(14)17-13)11(18)10-9(20-2)5-4-6-15-10;1-11(9,10)8-4-2-6(7)3-5-8;/h3-4,7,10-11H,5-6,8-9H2,1-2H3,(H3,18,20,21,22);4-7H,3H2,1-2H3,(H2,14,16,17);6H,2-5,7H2,1H3;1H4
InChIKeyBRBFGDXOQZVWHV-UHFFFAOYSA-N
MW907.11 g/mol
LogP1.36
Rot. Bonds12

About (4-amino-2-ethylsulfinylpyrimidin-5-yl)-(3-methoxy-2-pyridinyl)methanone;[4-amino-2-[(1-methylsulfonylpiperidin-4-yl)amino]pyrimidin-5-yl]-(3-methoxy-2-pyridinyl)methanone;methane;1-methylsulfonylpiperidin-4-amine

(4-amino-2-ethylsulfinylpyrimidin-5-yl)-(3-methoxy-2-pyridinyl)methanone;[4-amino-2-[(1-methylsulfonylpiperidin-4-yl)amino]pyrimidin-5-yl]-(3-methoxy-2-pyridinyl)methanone;methane;1-methylsulfonylpiperidin-4-amine (PubChem CID 157435613) has the molecular formula C37H54N12O9S3 and a molecular weight of 907.11 g/mol. Its IUPAC name is (4-amino-2-ethylsulfinylpyrimidin-5-yl)-(3-methoxy-2-pyridinyl)methanone;[4-amino-2-[(1-methylsulfonylpiperidin-4-yl)amino]pyrimidin-5-yl]-(3-methoxy-2-pyridinyl)methanone;methane;1-methylsulfonylpiperidin-4-amine.

Molecular Properties

Compound Name(4-amino-2-ethylsulfinylpyrimidin-5-yl)-(3-methoxy-2-pyridinyl)methanone;[4-amino-2-[(1-methylsulfonylpiperidin-4-yl)amino]pyrimidin-5-yl]-(3-methoxy-2-pyridinyl)methanone;methane;1-methylsulfonylpiperidin-4-amine
PubChem CID157435613
Molecular FormulaC37H54N12O9S3
Molecular Weight907.11 g/mol
Exact Mass906.33
IUPAC Name(4-amino-2-ethylsulfinylpyrimidin-5-yl)-(3-methoxy-2-pyridinyl)methanone;[4-amino-2-[(1-methylsulfonylpiperidin-4-yl)amino]pyrimidin-5-yl]-(3-methoxy-2-pyridinyl)methanone;methane;1-methylsulfonylpiperidin-4-amine
SMILESC.CCS(=O)c1ncc(C(=O)c2ncccc2OC)c(N)n1.COc1cccnc1C(=O)c1cnc(NC2CCN(S(C)(=O)=O)CC2)nc1N.CS(=O)(=O)N1CCC(N)CC1
InChIInChI=1S/C17H22N6O4S.C13H14N4O3S.C6H14N2O2S.CH4/c1-27-13-4-3-7-19-14(13)15(24)12-10-20-17(22-16(12)18)21-11-5-8-23(9-6-11)28(2,25)26;1-3-21(19)13-16-7-8(12(14)17-13)11(18)10-9(20-2)5-4-6-15-10;1-11(9,10)8-4-2-6(7)3-5-8;/h3-4,7,10-11H,5-6,8-9H2,1-2H3,(H3,18,20,21,22);4-7H,3H2,1-2H3,(H2,14,16,17);6H,2-5,7H2,1H3;1H4
InChIKeyBRBFGDXOQZVWHV-UHFFFAOYSA-N
XLogP1.36
TPSA311.86 Ų
H-Bond Donors4
H-Bond Acceptors19
Rotatable Bonds12
Heavy Atoms61
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500907.11
LogP ≤ 51.36
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1019

Analyze (4-amino-2-ethylsulfinylpyrimidin-5-yl)-(3-methoxy-2-pyridinyl)methanone;[4-amino-2-[(1-methylsulfonylpiperidin-4-yl)amino]pyrimidin-5-yl]-(3-methoxy-2-pyridinyl)methanone;methane;1-methylsulfonylpiperidin-4-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of (4-amino-2-ethylsulfinylpyrimidin-5-yl)-(3-methoxy-2-pyridinyl)methanone;[4-amino-2-[(1-methylsulfonylpiperidin-4-yl)amino]pyrimidin-5-yl]-(3-methoxy-2-pyridinyl)methanone;methane;1-methylsulfonylpiperidin-4-amine?
The IUPAC name of (4-amino-2-ethylsulfinylpyrimidin-5-yl)-(3-methoxy-2-pyridinyl)methanone;[4-amino-2-[(1-methylsulfonylpiperidin-4-yl)amino]pyrimidin-5-yl]-(3-methoxy-2-pyridinyl)methanone;methane;1-methylsulfonylpiperidin-4-amine (CID 157435613) is (4-amino-2-ethylsulfinylpyrimidin-5-yl)-(3-methoxy-2-pyridinyl)methanone;[4-amino-2-[(1-methylsulfonylpiperidin-4-yl)amino]pyrimidin-5-yl]-(3-methoxy-2-pyridinyl)methanone;methane;1-methylsulfonylpiperidin-4-amine.
What is the SMILES notation for (4-amino-2-ethylsulfinylpyrimidin-5-yl)-(3-methoxy-2-pyridinyl)methanone;[4-amino-2-[(1-methylsulfonylpiperidin-4-yl)amino]pyrimidin-5-yl]-(3-methoxy-2-pyridinyl)methanone;methane;1-methylsulfonylpiperidin-4-amine?
The canonical SMILES for (4-amino-2-ethylsulfinylpyrimidin-5-yl)-(3-methoxy-2-pyridinyl)methanone;[4-amino-2-[(1-methylsulfonylpiperidin-4-yl)amino]pyrimidin-5-yl]-(3-methoxy-2-pyridinyl)methanone;methane;1-methylsulfonylpiperidin-4-amine is C.CCS(=O)c1ncc(C(=O)c2ncccc2OC)c(N)n1.COc1cccnc1C(=O)c1cnc(NC2CCN(S(C)(=O)=O)CC2)nc1N.CS(=O)(=O)N1CCC(N)CC1.
What is the InChIKey of (4-amino-2-ethylsulfinylpyrimidin-5-yl)-(3-methoxy-2-pyridinyl)methanone;[4-amino-2-[(1-methylsulfonylpiperidin-4-yl)amino]pyrimidin-5-yl]-(3-methoxy-2-pyridinyl)methanone;methane;1-methylsulfonylpiperidin-4-amine?
The InChIKey is BRBFGDXOQZVWHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N6O4S.C13H14N4O3S.C6H14N2O2S.CH4/c1-27-13-4-3-7-19-14(13)15(24)12-10-20-17(22-16(12)18)21-11-5-8-23(9-6-11)28(2,25)26;1-3-21(19)13-16-7-8(12(14)17-13)11(18)10-9(20-2)5-4-6-15-10;1-11(9,10)8-4-2-6(7)3-5-8;/h3-4,7,10-11H,5-6,8-9H2,1-2H3,(H3,18,20,21,22);4-7H,3H2,1-2H3,(H2,14,16,17);6H,2-5,7H2,1H3;1H4.
What are the key properties of (4-amino-2-ethylsulfinylpyrimidin-5-yl)-(3-methoxy-2-pyridinyl)methanone;[4-amino-2-[(1-methylsulfonylpiperidin-4-yl)amino]pyrimidin-5-yl]-(3-methoxy-2-pyridinyl)methanone;methane;1-methylsulfonylpiperidin-4-amine?
(4-amino-2-ethylsulfinylpyrimidin-5-yl)-(3-methoxy-2-pyridinyl)methanone;[4-amino-2-[(1-methylsulfonylpiperidin-4-yl)amino]pyrimidin-5-yl]-(3-methoxy-2-pyridinyl)methanone;methane;1-methylsulfonylpiperidin-4-amine has a molecular weight of 907.11 g/mol, XLogP of 1.36, 12 rotatable bonds, 4 hydrogen bond donors, and 19 hydrogen bond acceptors.
Where does this data come from?
All data for (4-amino-2-ethylsulfinylpyrimidin-5-yl)-(3-methoxy-2-pyridinyl)methanone;[4-amino-2-[(1-methylsulfonylpiperidin-4-yl)amino]pyrimidin-5-yl]-(3-methoxy-2-pyridinyl)methanone;methane;1-methylsulfonylpiperidin-4-amine is sourced from PubChem (CID 157435613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).