4-[(2-methyl-1H-inden-5-yl)oxy]-N-[3-(1-methylsulfonylpiperidin-4-yl)oxyphenyl]pyrimidin-2-amine

C26H28N4O4S — CID 158882418

IUPAC4-[(2-methyl-1H-inden-5-yl)oxy]-N-[3-(1-methylsulfonylpiperidin-4-yl)oxyphenyl]pyrimidin-2-amine
SMILESCC1=Cc2cc(Oc3ccnc(Nc4cccc(OC5CCN(S(C)(=O)=O)CC5)c4)n3)ccc2C1
InChIInChI=1S/C26H28N4O4S/c1-18-14-19-6-7-24(16-20(19)15-18)34-25-8-11-27-26(29-25)28-21-4-3-5-23(17-21)33-22-9-12-30(13-10-22)35(2,31)32/h3-8,11,15-17,22H,9-10,12-14H2,1-2H3,(H,27,28,29)
InChIKeyZPKAZYMDNDOLIH-UHFFFAOYSA-N
MW492.60 g/mol
LogP4.77
Rot. Bonds7

About 4-[(2-methyl-1H-inden-5-yl)oxy]-N-[3-(1-methylsulfonylpiperidin-4-yl)oxyphenyl]pyrimidin-2-amine

4-[(2-methyl-1H-inden-5-yl)oxy]-N-[3-(1-methylsulfonylpiperidin-4-yl)oxyphenyl]pyrimidin-2-amine (PubChem CID 158882418) has the molecular formula C26H28N4O4S and a molecular weight of 492.60 g/mol. Its IUPAC name is 4-[(2-methyl-1H-inden-5-yl)oxy]-N-[3-(1-methylsulfonylpiperidin-4-yl)oxyphenyl]pyrimidin-2-amine.

Molecular Properties

Compound Name4-[(2-methyl-1H-inden-5-yl)oxy]-N-[3-(1-methylsulfonylpiperidin-4-yl)oxyphenyl]pyrimidin-2-amine
PubChem CID158882418
Molecular FormulaC26H28N4O4S
Molecular Weight492.60 g/mol
Exact Mass492.18
IUPAC Name4-[(2-methyl-1H-inden-5-yl)oxy]-N-[3-(1-methylsulfonylpiperidin-4-yl)oxyphenyl]pyrimidin-2-amine
SMILESCC1=Cc2cc(Oc3ccnc(Nc4cccc(OC5CCN(S(C)(=O)=O)CC5)c4)n3)ccc2C1
InChIInChI=1S/C26H28N4O4S/c1-18-14-19-6-7-24(16-20(19)15-18)34-25-8-11-27-26(29-25)28-21-4-3-5-23(17-21)33-22-9-12-30(13-10-22)35(2,31)32/h3-8,11,15-17,22H,9-10,12-14H2,1-2H3,(H,27,28,29)
InChIKeyZPKAZYMDNDOLIH-UHFFFAOYSA-N
XLogP4.77
TPSA93.65 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.60
LogP ≤ 54.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

13,19-Dioxa-5,7,26-triazatetracyclo[18.3.1.12,6.18,12]hexacosa-1(24),2(26),3,5,8(25),9,11,15,20,22-decaene
CID 73321229
US10450297, Example 281
CID 57584717
10-(2-Morpholin-4-ylethoxy)-14,19-dioxa-5,7,27-triazatetracyclo[19.3.1.12,6.18,12]heptacosa-1(24),2(27),3,5,8,10,12(26),16,21(25),22-decaene
CID 73351349
N-[3-[[4-(4-methoxyphenyl)pyrimidin-2-yl]amino]phenyl]methanesulfonamide
CID 137637366
3,5-Dimethyl-4-[2-[4-[(4-methylsulfonylpiperazin-1-yl)methyl]anilino]pyrimidin-4-yl]oxybenzonitrile
CID 146000019
N-[1-[[4-[[4-(4-cyano-2,6-dimethylphenoxy)pyrimidin-2-yl]amino]phenyl]methyl]piperidin-4-yl]methanesulfonamide
CID 146001061
N-[2-[2-[3-methoxy-5-(trifluoromethyl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]-1,3-dihydroisoindol-4-yl]-N-methylmethanesulfonamide
CID 155515296
(E)-3-[3,5-dimethyl-4-[2-[4-[(4-methylsulfonylpiperazin-1-yl)methyl]anilino]pyrimidin-4-yl]oxyphenyl]prop-2-enenitrile
CID 155523088
N-[1-[[4-[[4-[4-[(E)-2-cyanoethenyl]-2,6-dimethylphenoxy]pyrimidin-2-yl]amino]phenyl]methyl]piperidin-4-yl]methanesulfonamide
CID 155553872
4-[[4-[2,6-Dimethyl-4-[3-(1-methylsulfonylpiperidin-4-ylidene)prop-1-ynyl]phenoxy]pyrimidin-2-yl]amino]benzonitrile
CID 164619226
13,20-Dioxa-5,7,27-triazatetracyclo[19.3.1.12,6.18,12]heptacosa-1(25),2(27),3,5,8(26),9,11,16,21,23-decaene
CID 73348267
N-[4-(4-cyclohexylpyrimidin-5-yl)-3-methoxyphenyl]methanesulfonamide
CID 56653705

Frequently Asked Questions

What is the IUPAC name of 4-[(2-methyl-1H-inden-5-yl)oxy]-N-[3-(1-methylsulfonylpiperidin-4-yl)oxyphenyl]pyrimidin-2-amine?
The IUPAC name of 4-[(2-methyl-1H-inden-5-yl)oxy]-N-[3-(1-methylsulfonylpiperidin-4-yl)oxyphenyl]pyrimidin-2-amine (CID 158882418) is 4-[(2-methyl-1H-inden-5-yl)oxy]-N-[3-(1-methylsulfonylpiperidin-4-yl)oxyphenyl]pyrimidin-2-amine.
What is the SMILES notation for 4-[(2-methyl-1H-inden-5-yl)oxy]-N-[3-(1-methylsulfonylpiperidin-4-yl)oxyphenyl]pyrimidin-2-amine?
The canonical SMILES for 4-[(2-methyl-1H-inden-5-yl)oxy]-N-[3-(1-methylsulfonylpiperidin-4-yl)oxyphenyl]pyrimidin-2-amine is CC1=Cc2cc(Oc3ccnc(Nc4cccc(OC5CCN(S(C)(=O)=O)CC5)c4)n3)ccc2C1.
What is the InChIKey of 4-[(2-methyl-1H-inden-5-yl)oxy]-N-[3-(1-methylsulfonylpiperidin-4-yl)oxyphenyl]pyrimidin-2-amine?
The InChIKey is ZPKAZYMDNDOLIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28N4O4S/c1-18-14-19-6-7-24(16-20(19)15-18)34-25-8-11-27-26(29-25)28-21-4-3-5-23(17-21)33-22-9-12-30(13-10-22)35(2,31)32/h3-8,11,15-17,22H,9-10,12-14H2,1-2H3,(H,27,28,29).
What are the key properties of 4-[(2-methyl-1H-inden-5-yl)oxy]-N-[3-(1-methylsulfonylpiperidin-4-yl)oxyphenyl]pyrimidin-2-amine?
4-[(2-methyl-1H-inden-5-yl)oxy]-N-[3-(1-methylsulfonylpiperidin-4-yl)oxyphenyl]pyrimidin-2-amine has a molecular weight of 492.60 g/mol, XLogP of 4.77, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2-methyl-1H-inden-5-yl)oxy]-N-[3-(1-methylsulfonylpiperidin-4-yl)oxyphenyl]pyrimidin-2-amine is sourced from PubChem (CID 158882418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).