2-N-(3-cyclohexyloxyphenyl)-4-N-(2-methyl-1H-inden-5-yl)pyrimidine-2,4-diamine;4-N-(2-methyl-1H-inden-5-yl)-2-N-[3-[3-(4-methylsulfonylpiperidin-1-yl)propoxy]phenyl]pyrimidine-2,4-diamine;4-N-(2-methyl-1H-inden-5-yl)-2-N-[3-(3-morpholin-4-ylpropoxy)phenyl]pyrimidine-2,4-diamine

C82H94N14O6S — CID 161032147

IUPAC2-N-(3-cyclohexyloxyphenyl)-4-N-(2-methyl-1H-inden-5-yl)pyrimidine-2,4-diamine;4-N-(2-methyl-1H-inden-5-yl)-2-N-[3-[3-(4-methylsulfonylpiperidin-1-yl)propoxy]phenyl]pyrimidine-2,4-diamine;4-N-(2-methyl-1H-inden-5-yl)-2-N-[3-(3-morpholin-4-ylpropoxy)phenyl]pyrimidine-2,4-diamine
SMILESCC1=Cc2cc(Nc3ccnc(Nc4cccc(OC5CCCCC5)c4)n3)ccc2C1.CC1=Cc2cc(Nc3ccnc(Nc4cccc(OCCCN5CCC(S(C)(=O)=O)CC5)c4)n3)ccc2C1.CC1=Cc2cc(Nc3ccnc(Nc4cccc(OCCCN5CCOCC5)c4)n3)ccc2C1
InChIInChI=1S/C29H35N5O3S.C27H31N5O2.C26H28N4O/c1-21-17-22-7-8-25(19-23(22)18-21)31-28-9-12-30-29(33-28)32-24-5-3-6-26(20-24)37-16-4-13-34-14-10-27(11-15-34)38(2,35)36;1-20-16-21-6-7-24(18-22(21)17-20)29-26-8-9-28-27(31-26)30-23-4-2-5-25(19-23)34-13-3-10-32-11-14-33-15-12-32;1-18-14-19-10-11-22(16-20(19)15-18)28-25-12-13-27-26(30-25)29-21-6-5-9-24(17-21)31-23-7-3-2-4-8-23/h3,5-9,12,18-20,27H,4,10-11,13-17H2,1-2H3,(H2,30,31,32,33);2,4-9,17-19H,3,10-16H2,1H3,(H2,28,29,30,31);5-6,9-13,15-17,23H,2-4,7-8,14H2,1H3,(H2,27,28,29,30)
InChIKeyTZTJYNANWJLRQO-UHFFFAOYSA-N
MW1403.81 g/mol
LogP16.86
Rot. Bonds25

About 2-N-(3-cyclohexyloxyphenyl)-4-N-(2-methyl-1H-inden-5-yl)pyrimidine-2,4-diamine;4-N-(2-methyl-1H-inden-5-yl)-2-N-[3-[3-(4-methylsulfonylpiperidin-1-yl)propoxy]phenyl]pyrimidine-2,4-diamine;4-N-(2-methyl-1H-inden-5-yl)-2-N-[3-(3-morpholin-4-ylpropoxy)phenyl]pyrimidine-2,4-diamine

2-N-(3-cyclohexyloxyphenyl)-4-N-(2-methyl-1H-inden-5-yl)pyrimidine-2,4-diamine;4-N-(2-methyl-1H-inden-5-yl)-2-N-[3-[3-(4-methylsulfonylpiperidin-1-yl)propoxy]phenyl]pyrimidine-2,4-diamine;4-N-(2-methyl-1H-inden-5-yl)-2-N-[3-(3-morpholin-4-ylpropoxy)phenyl]pyrimidine-2,4-diamine (PubChem CID 161032147) has the molecular formula C82H94N14O6S and a molecular weight of 1403.81 g/mol. Its IUPAC name is 2-N-(3-cyclohexyloxyphenyl)-4-N-(2-methyl-1H-inden-5-yl)pyrimidine-2,4-diamine;4-N-(2-methyl-1H-inden-5-yl)-2-N-[3-[3-(4-methylsulfonylpiperidin-1-yl)propoxy]phenyl]pyrimidine-2,4-diamine;4-N-(2-methyl-1H-inden-5-yl)-2-N-[3-(3-morpholin-4-ylpropoxy)phenyl]pyrimidine-2,4-diamine.

Molecular Properties

Compound Name2-N-(3-cyclohexyloxyphenyl)-4-N-(2-methyl-1H-inden-5-yl)pyrimidine-2,4-diamine;4-N-(2-methyl-1H-inden-5-yl)-2-N-[3-[3-(4-methylsulfonylpiperidin-1-yl)propoxy]phenyl]pyrimidine-2,4-diamine;4-N-(2-methyl-1H-inden-5-yl)-2-N-[3-(3-morpholin-4-ylpropoxy)phenyl]pyrimidine-2,4-diamine
PubChem CID161032147
Molecular FormulaC82H94N14O6S
Molecular Weight1403.81 g/mol
Exact Mass1402.72
IUPAC Name2-N-(3-cyclohexyloxyphenyl)-4-N-(2-methyl-1H-inden-5-yl)pyrimidine-2,4-diamine;4-N-(2-methyl-1H-inden-5-yl)-2-N-[3-[3-(4-methylsulfonylpiperidin-1-yl)propoxy]phenyl]pyrimidine-2,4-diamine;4-N-(2-methyl-1H-inden-5-yl)-2-N-[3-(3-morpholin-4-ylpropoxy)phenyl]pyrimidine-2,4-diamine
SMILESCC1=Cc2cc(Nc3ccnc(Nc4cccc(OC5CCCCC5)c4)n3)ccc2C1.CC1=Cc2cc(Nc3ccnc(Nc4cccc(OCCCN5CCC(S(C)(=O)=O)CC5)c4)n3)ccc2C1.CC1=Cc2cc(Nc3ccnc(Nc4cccc(OCCCN5CCOCC5)c4)n3)ccc2C1
InChIInChI=1S/C29H35N5O3S.C27H31N5O2.C26H28N4O/c1-21-17-22-7-8-25(19-23(22)18-21)31-28-9-12-30-29(33-28)32-24-5-3-6-26(20-24)37-16-4-13-34-14-10-27(11-15-34)38(2,35)36;1-20-16-21-6-7-24(18-22(21)17-20)29-26-8-9-28-27(31-26)30-23-4-2-5-25(19-23)34-13-3-10-32-11-14-33-15-12-32;1-18-14-19-10-11-22(16-20(19)15-18)28-25-12-13-27-26(30-25)29-21-6-5-9-24(17-21)31-23-7-3-2-4-8-23/h3,5-9,12,18-20,27H,4,10-11,13-17H2,1-2H3,(H2,30,31,32,33);2,4-9,17-19H,3,10-16H2,1H3,(H2,28,29,30,31);5-6,9-13,15-17,23H,2-4,7-8,14H2,1H3,(H2,27,28,29,30)
InChIKeyTZTJYNANWJLRQO-UHFFFAOYSA-N
XLogP16.86
TPSA227.06 Ų
H-Bond Donors6
H-Bond Acceptors20
Rotatable Bonds25
Heavy Atoms103
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001403.81
LogP ≤ 516.86
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1020

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 2-N-(3-cyclohexyloxyphenyl)-4-N-(2-methyl-1H-inden-5-yl)pyrimidine-2,4-diamine;4-N-(2-methyl-1H-inden-5-yl)-2-N-[3-[3-(4-methylsulfonylpiperidin-1-yl)propoxy]phenyl]pyrimidine-2,4-diamine;4-N-(2-methyl-1H-inden-5-yl)-2-N-[3-(3-morpholin-4-ylpropoxy)phenyl]pyrimidine-2,4-diamine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-N-(3-cyclohexyloxyphenyl)-4-N-(2-methyl-1H-inden-5-yl)pyrimidine-2,4-diamine;4-N-(2-methyl-1H-inden-5-yl)-2-N-[3-[3-(4-methylsulfonylpiperidin-1-yl)propoxy]phenyl]pyrimidine-2,4-diamine;4-N-(2-methyl-1H-inden-5-yl)-2-N-[3-(3-morpholin-4-ylpropoxy)phenyl]pyrimidine-2,4-diamine?
The IUPAC name of 2-N-(3-cyclohexyloxyphenyl)-4-N-(2-methyl-1H-inden-5-yl)pyrimidine-2,4-diamine;4-N-(2-methyl-1H-inden-5-yl)-2-N-[3-[3-(4-methylsulfonylpiperidin-1-yl)propoxy]phenyl]pyrimidine-2,4-diamine;4-N-(2-methyl-1H-inden-5-yl)-2-N-[3-(3-morpholin-4-ylpropoxy)phenyl]pyrimidine-2,4-diamine (CID 161032147) is 2-N-(3-cyclohexyloxyphenyl)-4-N-(2-methyl-1H-inden-5-yl)pyrimidine-2,4-diamine;4-N-(2-methyl-1H-inden-5-yl)-2-N-[3-[3-(4-methylsulfonylpiperidin-1-yl)propoxy]phenyl]pyrimidine-2,4-diamine;4-N-(2-methyl-1H-inden-5-yl)-2-N-[3-(3-morpholin-4-ylpropoxy)phenyl]pyrimidine-2,4-diamine.
What is the SMILES notation for 2-N-(3-cyclohexyloxyphenyl)-4-N-(2-methyl-1H-inden-5-yl)pyrimidine-2,4-diamine;4-N-(2-methyl-1H-inden-5-yl)-2-N-[3-[3-(4-methylsulfonylpiperidin-1-yl)propoxy]phenyl]pyrimidine-2,4-diamine;4-N-(2-methyl-1H-inden-5-yl)-2-N-[3-(3-morpholin-4-ylpropoxy)phenyl]pyrimidine-2,4-diamine?
The canonical SMILES for 2-N-(3-cyclohexyloxyphenyl)-4-N-(2-methyl-1H-inden-5-yl)pyrimidine-2,4-diamine;4-N-(2-methyl-1H-inden-5-yl)-2-N-[3-[3-(4-methylsulfonylpiperidin-1-yl)propoxy]phenyl]pyrimidine-2,4-diamine;4-N-(2-methyl-1H-inden-5-yl)-2-N-[3-(3-morpholin-4-ylpropoxy)phenyl]pyrimidine-2,4-diamine is CC1=Cc2cc(Nc3ccnc(Nc4cccc(OC5CCCCC5)c4)n3)ccc2C1.CC1=Cc2cc(Nc3ccnc(Nc4cccc(OCCCN5CCC(S(C)(=O)=O)CC5)c4)n3)ccc2C1.CC1=Cc2cc(Nc3ccnc(Nc4cccc(OCCCN5CCOCC5)c4)n3)ccc2C1.
What is the InChIKey of 2-N-(3-cyclohexyloxyphenyl)-4-N-(2-methyl-1H-inden-5-yl)pyrimidine-2,4-diamine;4-N-(2-methyl-1H-inden-5-yl)-2-N-[3-[3-(4-methylsulfonylpiperidin-1-yl)propoxy]phenyl]pyrimidine-2,4-diamine;4-N-(2-methyl-1H-inden-5-yl)-2-N-[3-(3-morpholin-4-ylpropoxy)phenyl]pyrimidine-2,4-diamine?
The InChIKey is TZTJYNANWJLRQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H35N5O3S.C27H31N5O2.C26H28N4O/c1-21-17-22-7-8-25(19-23(22)18-21)31-28-9-12-30-29(33-28)32-24-5-3-6-26(20-24)37-16-4-13-34-14-10-27(11-15-34)38(2,35)36;1-20-16-21-6-7-24(18-22(21)17-20)29-26-8-9-28-27(31-26)30-23-4-2-5-25(19-23)34-13-3-10-32-11-14-33-15-12-32;1-18-14-19-10-11-22(16-20(19)15-18)28-25-12-13-27-26(30-25)29-21-6-5-9-24(17-21)31-23-7-3-2-4-8-23/h3,5-9,12,18-20,27H,4,10-11,13-17H2,1-2H3,(H2,30,31,32,33);2,4-9,17-19H,3,10-16H2,1H3,(H2,28,29,30,31);5-6,9-13,15-17,23H,2-4,7-8,14H2,1H3,(H2,27,28,29,30).
What are the key properties of 2-N-(3-cyclohexyloxyphenyl)-4-N-(2-methyl-1H-inden-5-yl)pyrimidine-2,4-diamine;4-N-(2-methyl-1H-inden-5-yl)-2-N-[3-[3-(4-methylsulfonylpiperidin-1-yl)propoxy]phenyl]pyrimidine-2,4-diamine;4-N-(2-methyl-1H-inden-5-yl)-2-N-[3-(3-morpholin-4-ylpropoxy)phenyl]pyrimidine-2,4-diamine?
2-N-(3-cyclohexyloxyphenyl)-4-N-(2-methyl-1H-inden-5-yl)pyrimidine-2,4-diamine;4-N-(2-methyl-1H-inden-5-yl)-2-N-[3-[3-(4-methylsulfonylpiperidin-1-yl)propoxy]phenyl]pyrimidine-2,4-diamine;4-N-(2-methyl-1H-inden-5-yl)-2-N-[3-(3-morpholin-4-ylpropoxy)phenyl]pyrimidine-2,4-diamine has a molecular weight of 1403.81 g/mol, XLogP of 16.86, 25 rotatable bonds, 6 hydrogen bond donors, and 20 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-(3-cyclohexyloxyphenyl)-4-N-(2-methyl-1H-inden-5-yl)pyrimidine-2,4-diamine;4-N-(2-methyl-1H-inden-5-yl)-2-N-[3-[3-(4-methylsulfonylpiperidin-1-yl)propoxy]phenyl]pyrimidine-2,4-diamine;4-N-(2-methyl-1H-inden-5-yl)-2-N-[3-(3-morpholin-4-ylpropoxy)phenyl]pyrimidine-2,4-diamine is sourced from PubChem (CID 161032147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).