bis[2-[4-amino-2-[(1-methylsulfonylpiperidin-4-yl)amino]pyrimidin-5-yl]-4-methylphenyl]methanone

C35H44N10O5S2 — CID 159074686

IUPACbis[2-[4-amino-2-[(1-methylsulfonylpiperidin-4-yl)amino]pyrimidin-5-yl]-4-methylphenyl]methanone
SMILESCc1ccc(C(=O)c2ccc(C)cc2-c2cnc(NC3CCN(S(C)(=O)=O)CC3)nc2N)c(-c2cnc(NC3CCN(S(C)(=O)=O)CC3)nc2N)c1
InChIInChI=1S/C35H44N10O5S2/c1-21-5-7-25(27(17-21)29-19-38-34(42-32(29)36)40-23-9-13-44(14-10-23)51(3,47)48)31(46)26-8-6-22(2)18-28(26)30-20-39-35(43-33(30)37)41-24-11-15-45(16-12-24)52(4,49)50/h5-8,17-20,23-24H,9-16H2,1-4H3,(H3,36,38,40,42)(H3,37,39,41,43)
InChIKeyKACFHUQQOJKWEB-UHFFFAOYSA-N
MW748.94 g/mol
LogP3.28
Rot. Bonds10

About bis[2-[4-amino-2-[(1-methylsulfonylpiperidin-4-yl)amino]pyrimidin-5-yl]-4-methylphenyl]methanone

bis[2-[4-amino-2-[(1-methylsulfonylpiperidin-4-yl)amino]pyrimidin-5-yl]-4-methylphenyl]methanone (PubChem CID 159074686) has the molecular formula C35H44N10O5S2 and a molecular weight of 748.94 g/mol. Its IUPAC name is bis[2-[4-amino-2-[(1-methylsulfonylpiperidin-4-yl)amino]pyrimidin-5-yl]-4-methylphenyl]methanone.

Molecular Properties

Compound Namebis[2-[4-amino-2-[(1-methylsulfonylpiperidin-4-yl)amino]pyrimidin-5-yl]-4-methylphenyl]methanone
PubChem CID159074686
Molecular FormulaC35H44N10O5S2
Molecular Weight748.94 g/mol
Exact Mass748.29
IUPAC Namebis[2-[4-amino-2-[(1-methylsulfonylpiperidin-4-yl)amino]pyrimidin-5-yl]-4-methylphenyl]methanone
SMILESCc1ccc(C(=O)c2ccc(C)cc2-c2cnc(NC3CCN(S(C)(=O)=O)CC3)nc2N)c(-c2cnc(NC3CCN(S(C)(=O)=O)CC3)nc2N)c1
InChIInChI=1S/C35H44N10O5S2/c1-21-5-7-25(27(17-21)29-19-38-34(42-32(29)36)40-23-9-13-44(14-10-23)51(3,47)48)31(46)26-8-6-22(2)18-28(26)30-20-39-35(43-33(30)37)41-24-11-15-45(16-12-24)52(4,49)50/h5-8,17-20,23-24H,9-16H2,1-4H3,(H3,36,38,40,42)(H3,37,39,41,43)
InChIKeyKACFHUQQOJKWEB-UHFFFAOYSA-N
XLogP3.28
TPSA219.49 Ų
H-Bond Donors4
H-Bond Acceptors13
Rotatable Bonds10
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500748.94
LogP ≤ 53.28
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1013

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Frequently Asked Questions

What is the IUPAC name of bis[2-[4-amino-2-[(1-methylsulfonylpiperidin-4-yl)amino]pyrimidin-5-yl]-4-methylphenyl]methanone?
The IUPAC name of bis[2-[4-amino-2-[(1-methylsulfonylpiperidin-4-yl)amino]pyrimidin-5-yl]-4-methylphenyl]methanone (CID 159074686) is bis[2-[4-amino-2-[(1-methylsulfonylpiperidin-4-yl)amino]pyrimidin-5-yl]-4-methylphenyl]methanone.
What is the SMILES notation for bis[2-[4-amino-2-[(1-methylsulfonylpiperidin-4-yl)amino]pyrimidin-5-yl]-4-methylphenyl]methanone?
The canonical SMILES for bis[2-[4-amino-2-[(1-methylsulfonylpiperidin-4-yl)amino]pyrimidin-5-yl]-4-methylphenyl]methanone is Cc1ccc(C(=O)c2ccc(C)cc2-c2cnc(NC3CCN(S(C)(=O)=O)CC3)nc2N)c(-c2cnc(NC3CCN(S(C)(=O)=O)CC3)nc2N)c1.
What is the InChIKey of bis[2-[4-amino-2-[(1-methylsulfonylpiperidin-4-yl)amino]pyrimidin-5-yl]-4-methylphenyl]methanone?
The InChIKey is KACFHUQQOJKWEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H44N10O5S2/c1-21-5-7-25(27(17-21)29-19-38-34(42-32(29)36)40-23-9-13-44(14-10-23)51(3,47)48)31(46)26-8-6-22(2)18-28(26)30-20-39-35(43-33(30)37)41-24-11-15-45(16-12-24)52(4,49)50/h5-8,17-20,23-24H,9-16H2,1-4H3,(H3,36,38,40,42)(H3,37,39,41,43).
What are the key properties of bis[2-[4-amino-2-[(1-methylsulfonylpiperidin-4-yl)amino]pyrimidin-5-yl]-4-methylphenyl]methanone?
bis[2-[4-amino-2-[(1-methylsulfonylpiperidin-4-yl)amino]pyrimidin-5-yl]-4-methylphenyl]methanone has a molecular weight of 748.94 g/mol, XLogP of 3.28, 10 rotatable bonds, 4 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for bis[2-[4-amino-2-[(1-methylsulfonylpiperidin-4-yl)amino]pyrimidin-5-yl]-4-methylphenyl]methanone is sourced from PubChem (CID 159074686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).