5-[3-[[1-(3-chloro-1-benzothiophen-2-yl)ethenyl-cyclohexylamino]methyl]-4-ethoxyphenyl]pyrimidin-2-amine;methanamine

C30H36ClN5OS — CID 143670104

IUPAC5-[3-[[1-(3-chloro-1-benzothiophen-2-yl)ethenyl-cyclohexylamino]methyl]-4-ethoxyphenyl]pyrimidin-2-amine;methanamine
SMILESC=C(c1sc2ccccc2c1Cl)N(Cc1cc(-c2cnc(N)nc2)ccc1OCC)C1CCCCC1.CN
InChIInChI=1S/C29H31ClN4OS.CH5N/c1-3-35-25-14-13-20(22-16-32-29(31)33-17-22)15-21(25)18-34(23-9-5-4-6-10-23)19(2)28-27(30)24-11-7-8-12-26(24)36-28;1-2/h7-8,11-17,23H,2-6,9-10,18H2,1H3,(H2,31,32,33);2H2,1H3
InChIKeyDNQZXBXDCPCQSX-UHFFFAOYSA-N
MW550.17 g/mol
LogP7.37
Rot. Bonds8

About 5-[3-[[1-(3-chloro-1-benzothiophen-2-yl)ethenyl-cyclohexylamino]methyl]-4-ethoxyphenyl]pyrimidin-2-amine;methanamine

5-[3-[[1-(3-chloro-1-benzothiophen-2-yl)ethenyl-cyclohexylamino]methyl]-4-ethoxyphenyl]pyrimidin-2-amine;methanamine (PubChem CID 143670104) has the molecular formula C30H36ClN5OS and a molecular weight of 550.17 g/mol. Its IUPAC name is 5-[3-[[1-(3-chloro-1-benzothiophen-2-yl)ethenyl-cyclohexylamino]methyl]-4-ethoxyphenyl]pyrimidin-2-amine;methanamine.

Molecular Properties

Compound Name5-[3-[[1-(3-chloro-1-benzothiophen-2-yl)ethenyl-cyclohexylamino]methyl]-4-ethoxyphenyl]pyrimidin-2-amine;methanamine
PubChem CID143670104
Molecular FormulaC30H36ClN5OS
Molecular Weight550.17 g/mol
Exact Mass549.23
IUPAC Name5-[3-[[1-(3-chloro-1-benzothiophen-2-yl)ethenyl-cyclohexylamino]methyl]-4-ethoxyphenyl]pyrimidin-2-amine;methanamine
SMILESC=C(c1sc2ccccc2c1Cl)N(Cc1cc(-c2cnc(N)nc2)ccc1OCC)C1CCCCC1.CN
InChIInChI=1S/C29H31ClN4OS.CH5N/c1-3-35-25-14-13-20(22-16-32-29(31)33-17-22)15-21(25)18-34(23-9-5-4-6-10-23)19(2)28-27(30)24-11-7-8-12-26(24)36-28;1-2/h7-8,11-17,23H,2-6,9-10,18H2,1H3,(H2,31,32,33);2H2,1H3
InChIKeyDNQZXBXDCPCQSX-UHFFFAOYSA-N
XLogP7.37
TPSA90.29 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500550.17
LogP ≤ 57.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 5-[3-[[1-(3-chloro-1-benzothiophen-2-yl)ethenyl-cyclohexylamino]methyl]-4-ethoxyphenyl]pyrimidin-2-amine;methanamine?
The IUPAC name of 5-[3-[[1-(3-chloro-1-benzothiophen-2-yl)ethenyl-cyclohexylamino]methyl]-4-ethoxyphenyl]pyrimidin-2-amine;methanamine (CID 143670104) is 5-[3-[[1-(3-chloro-1-benzothiophen-2-yl)ethenyl-cyclohexylamino]methyl]-4-ethoxyphenyl]pyrimidin-2-amine;methanamine.
What is the SMILES notation for 5-[3-[[1-(3-chloro-1-benzothiophen-2-yl)ethenyl-cyclohexylamino]methyl]-4-ethoxyphenyl]pyrimidin-2-amine;methanamine?
The canonical SMILES for 5-[3-[[1-(3-chloro-1-benzothiophen-2-yl)ethenyl-cyclohexylamino]methyl]-4-ethoxyphenyl]pyrimidin-2-amine;methanamine is C=C(c1sc2ccccc2c1Cl)N(Cc1cc(-c2cnc(N)nc2)ccc1OCC)C1CCCCC1.CN.
What is the InChIKey of 5-[3-[[1-(3-chloro-1-benzothiophen-2-yl)ethenyl-cyclohexylamino]methyl]-4-ethoxyphenyl]pyrimidin-2-amine;methanamine?
The InChIKey is DNQZXBXDCPCQSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H31ClN4OS.CH5N/c1-3-35-25-14-13-20(22-16-32-29(31)33-17-22)15-21(25)18-34(23-9-5-4-6-10-23)19(2)28-27(30)24-11-7-8-12-26(24)36-28;1-2/h7-8,11-17,23H,2-6,9-10,18H2,1H3,(H2,31,32,33);2H2,1H3.
What are the key properties of 5-[3-[[1-(3-chloro-1-benzothiophen-2-yl)ethenyl-cyclohexylamino]methyl]-4-ethoxyphenyl]pyrimidin-2-amine;methanamine?
5-[3-[[1-(3-chloro-1-benzothiophen-2-yl)ethenyl-cyclohexylamino]methyl]-4-ethoxyphenyl]pyrimidin-2-amine;methanamine has a molecular weight of 550.17 g/mol, XLogP of 7.37, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-[[1-(3-chloro-1-benzothiophen-2-yl)ethenyl-cyclohexylamino]methyl]-4-ethoxyphenyl]pyrimidin-2-amine;methanamine is sourced from PubChem (CID 143670104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).