4-N-[[5-(2-aminopyrimidin-5-yl)-2-ethoxyphenyl]methyl]-4-N-[1-(3-chloro-1-benzothiophen-2-yl)ethenyl]-1-N-methylcyclohexane-1,4-diamine

C30H34ClN5OS — CID 89271295

IUPAC4-N-[[5-(2-aminopyrimidin-5-yl)-2-ethoxyphenyl]methyl]-4-N-[1-(3-chloro-1-benzothiophen-2-yl)ethenyl]-1-N-methylcyclohexane-1,4-diamine
SMILESC=C(c1sc2ccccc2c1Cl)N(Cc1cc(-c2cnc(N)nc2)ccc1OCC)C1CCC(NC)CC1
InChIInChI=1S/C30H34ClN5OS/c1-4-37-26-14-9-20(22-16-34-30(32)35-17-22)15-21(26)18-36(24-12-10-23(33-3)11-13-24)19(2)29-28(31)25-7-5-6-8-27(25)38-29/h5-9,14-17,23-24,33H,2,4,10-13,18H2,1,3H3,(H2,32,34,35)
InChIKeyMXCKCOCRNJBMIY-UHFFFAOYSA-N
MW548.16 g/mol
LogP7.00
Rot. Bonds9

About 4-N-[[5-(2-aminopyrimidin-5-yl)-2-ethoxyphenyl]methyl]-4-N-[1-(3-chloro-1-benzothiophen-2-yl)ethenyl]-1-N-methylcyclohexane-1,4-diamine

4-N-[[5-(2-aminopyrimidin-5-yl)-2-ethoxyphenyl]methyl]-4-N-[1-(3-chloro-1-benzothiophen-2-yl)ethenyl]-1-N-methylcyclohexane-1,4-diamine (PubChem CID 89271295) has the molecular formula C30H34ClN5OS and a molecular weight of 548.16 g/mol. Its IUPAC name is 4-N-[[5-(2-aminopyrimidin-5-yl)-2-ethoxyphenyl]methyl]-4-N-[1-(3-chloro-1-benzothiophen-2-yl)ethenyl]-1-N-methylcyclohexane-1,4-diamine.

Molecular Properties

Compound Name4-N-[[5-(2-aminopyrimidin-5-yl)-2-ethoxyphenyl]methyl]-4-N-[1-(3-chloro-1-benzothiophen-2-yl)ethenyl]-1-N-methylcyclohexane-1,4-diamine
PubChem CID89271295
Molecular FormulaC30H34ClN5OS
Molecular Weight548.16 g/mol
Exact Mass547.22
IUPAC Name4-N-[[5-(2-aminopyrimidin-5-yl)-2-ethoxyphenyl]methyl]-4-N-[1-(3-chloro-1-benzothiophen-2-yl)ethenyl]-1-N-methylcyclohexane-1,4-diamine
SMILESC=C(c1sc2ccccc2c1Cl)N(Cc1cc(-c2cnc(N)nc2)ccc1OCC)C1CCC(NC)CC1
InChIInChI=1S/C30H34ClN5OS/c1-4-37-26-14-9-20(22-16-34-30(32)35-17-22)15-21(26)18-36(24-12-10-23(33-3)11-13-24)19(2)29-28(31)25-7-5-6-8-27(25)38-29/h5-9,14-17,23-24,33H,2,4,10-13,18H2,1,3H3,(H2,32,34,35)
InChIKeyMXCKCOCRNJBMIY-UHFFFAOYSA-N
XLogP7.00
TPSA76.30 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500548.16
LogP ≤ 57.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 4-N-[[5-(2-aminopyrimidin-5-yl)-2-ethoxyphenyl]methyl]-4-N-[1-(3-chloro-1-benzothiophen-2-yl)ethenyl]-1-N-methylcyclohexane-1,4-diamine with MolForge

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Related Compounds

4-[5-[Amino-(4-methoxyphenyl)methyl]-3-methyl-1-benzothiophen-2-yl]pyrimidin-2-amine
CID 46889347
3-chloro-4,7-difluoro-N-[(2-methoxy-5-pyrimidin-5-ylphenyl)methyl]-N-[4-(methylamino)cyclohexyl]-1-benzothiophene-2-carboxamide
CID 59683511
3-chloro-7-fluoro-N-[(2-methoxy-5-pyrimidin-5-ylphenyl)methyl]-4-methyl-N-[4-(methylamino)cyclohexyl]-1-benzothiophene-2-carboxamide
CID 68348645
4-[3-[[cyclohexyl-[1-(4,7-difluoro-3-methyl-1-benzothiophen-2-yl)ethenyl]amino]methyl]-4-methoxyphenyl]-N-methylpyridin-2-amine
CID 89271438
4-N-[1-(3-chloro-4-fluoro-1-benzothiophen-2-yl)ethenyl]-4-N-[(2-methoxy-5-pyridin-3-ylphenyl)methyl]-1-N-methylcyclohexane-1,4-diamine
CID 89271526
4-N-[(3-chloro-4,7-difluoro-1-benzothiophen-2-yl)methyl]-4-N-[(2-methoxy-5-pyrimidin-5-ylphenyl)methyl]-1-N-methylcyclohexane-1,4-diamine
CID 143520198
4-N-[[5-(2-amino-4-pyridinyl)-2-methoxyphenyl]methyl]-4-N-[(3-chloro-4,7-difluoro-1-benzothiophen-2-yl)methyl]-1-N-methylcyclohexane-1,4-diamine
CID 143670363
2-[2-[2-[2-[4-(5H-diazepin-5-yl)but-1-en-2-yl]-5-fluoropyrimidin-4-yl]-1-benzothiophen-7-yl]phenoxy]ethanamine
CID 145519987
N'-[(Z)-2-aminoethenyl]-N-[4-[7-(2-ethoxy-5-fluorophenyl)-1-benzothiophen-2-yl]-5-fluoropyrimidin-2-yl]-N'-methylethane-1,2-diamine
CID 145519992
N-[5-fluoro-4-[7-[5-fluoro-2-[2-(methylamino)ethoxy]phenyl]-1-benzothiophen-2-yl]pyrimidin-2-yl]-N'-(methylideneamino)-N'-[(Z)-prop-1-enyl]ethane-1,2-diamine
CID 145519999
(E)-3-[4-[2-(1-benzothiophen-5-ylamino)pyrimidin-4-yl]oxy-3,5-dimethylphenyl]prop-2-enenitrile
CID 176167494
3-chloro-N-[(2-ethoxy-5-pyrimidin-5-ylphenyl)methyl]-4,7-difluoro-N-[4-(methylamino)cyclohexyl]-1-benzothiophene-2-carboxamide
CID 24985500

Frequently Asked Questions

What is the IUPAC name of 4-N-[[5-(2-aminopyrimidin-5-yl)-2-ethoxyphenyl]methyl]-4-N-[1-(3-chloro-1-benzothiophen-2-yl)ethenyl]-1-N-methylcyclohexane-1,4-diamine?
The IUPAC name of 4-N-[[5-(2-aminopyrimidin-5-yl)-2-ethoxyphenyl]methyl]-4-N-[1-(3-chloro-1-benzothiophen-2-yl)ethenyl]-1-N-methylcyclohexane-1,4-diamine (CID 89271295) is 4-N-[[5-(2-aminopyrimidin-5-yl)-2-ethoxyphenyl]methyl]-4-N-[1-(3-chloro-1-benzothiophen-2-yl)ethenyl]-1-N-methylcyclohexane-1,4-diamine.
What is the SMILES notation for 4-N-[[5-(2-aminopyrimidin-5-yl)-2-ethoxyphenyl]methyl]-4-N-[1-(3-chloro-1-benzothiophen-2-yl)ethenyl]-1-N-methylcyclohexane-1,4-diamine?
The canonical SMILES for 4-N-[[5-(2-aminopyrimidin-5-yl)-2-ethoxyphenyl]methyl]-4-N-[1-(3-chloro-1-benzothiophen-2-yl)ethenyl]-1-N-methylcyclohexane-1,4-diamine is C=C(c1sc2ccccc2c1Cl)N(Cc1cc(-c2cnc(N)nc2)ccc1OCC)C1CCC(NC)CC1.
What is the InChIKey of 4-N-[[5-(2-aminopyrimidin-5-yl)-2-ethoxyphenyl]methyl]-4-N-[1-(3-chloro-1-benzothiophen-2-yl)ethenyl]-1-N-methylcyclohexane-1,4-diamine?
The InChIKey is MXCKCOCRNJBMIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H34ClN5OS/c1-4-37-26-14-9-20(22-16-34-30(32)35-17-22)15-21(26)18-36(24-12-10-23(33-3)11-13-24)19(2)29-28(31)25-7-5-6-8-27(25)38-29/h5-9,14-17,23-24,33H,2,4,10-13,18H2,1,3H3,(H2,32,34,35).
What are the key properties of 4-N-[[5-(2-aminopyrimidin-5-yl)-2-ethoxyphenyl]methyl]-4-N-[1-(3-chloro-1-benzothiophen-2-yl)ethenyl]-1-N-methylcyclohexane-1,4-diamine?
4-N-[[5-(2-aminopyrimidin-5-yl)-2-ethoxyphenyl]methyl]-4-N-[1-(3-chloro-1-benzothiophen-2-yl)ethenyl]-1-N-methylcyclohexane-1,4-diamine has a molecular weight of 548.16 g/mol, XLogP of 7.00, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-[[5-(2-aminopyrimidin-5-yl)-2-ethoxyphenyl]methyl]-4-N-[1-(3-chloro-1-benzothiophen-2-yl)ethenyl]-1-N-methylcyclohexane-1,4-diamine is sourced from PubChem (CID 89271295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).