N-[1-(3-chloro-1-benzothiophen-2-yl)ethenyl]-N-[(2-methoxy-5-pyrimidin-5-ylphenyl)methyl]cyclohexanamine;methanamine

C29H33ClN4OS — CID 143669675

IUPACN-[1-(3-chloro-1-benzothiophen-2-yl)ethenyl]-N-[(2-methoxy-5-pyrimidin-5-ylphenyl)methyl]cyclohexanamine;methanamine
SMILESC=C(c1sc2ccccc2c1Cl)N(Cc1cc(-c2cncnc2)ccc1OC)C1CCCCC1.CN
InChIInChI=1S/C28H28ClN3OS.CH5N/c1-19(28-27(29)24-10-6-7-11-26(24)34-28)32(23-8-4-3-5-9-23)17-21-14-20(12-13-25(21)33-2)22-15-30-18-31-16-22;1-2/h6-7,10-16,18,23H,1,3-5,8-9,17H2,2H3;2H2,1H3
InChIKeyIIPSVUHWUPOEGT-UHFFFAOYSA-N
MW521.13 g/mol
LogP7.40
Rot. Bonds7

About N-[1-(3-chloro-1-benzothiophen-2-yl)ethenyl]-N-[(2-methoxy-5-pyrimidin-5-ylphenyl)methyl]cyclohexanamine;methanamine

N-[1-(3-chloro-1-benzothiophen-2-yl)ethenyl]-N-[(2-methoxy-5-pyrimidin-5-ylphenyl)methyl]cyclohexanamine;methanamine (PubChem CID 143669675) has the molecular formula C29H33ClN4OS and a molecular weight of 521.13 g/mol. Its IUPAC name is N-[1-(3-chloro-1-benzothiophen-2-yl)ethenyl]-N-[(2-methoxy-5-pyrimidin-5-ylphenyl)methyl]cyclohexanamine;methanamine.

Molecular Properties

Compound NameN-[1-(3-chloro-1-benzothiophen-2-yl)ethenyl]-N-[(2-methoxy-5-pyrimidin-5-ylphenyl)methyl]cyclohexanamine;methanamine
PubChem CID143669675
Molecular FormulaC29H33ClN4OS
Molecular Weight521.13 g/mol
Exact Mass520.21
IUPAC NameN-[1-(3-chloro-1-benzothiophen-2-yl)ethenyl]-N-[(2-methoxy-5-pyrimidin-5-ylphenyl)methyl]cyclohexanamine;methanamine
SMILESC=C(c1sc2ccccc2c1Cl)N(Cc1cc(-c2cncnc2)ccc1OC)C1CCCCC1.CN
InChIInChI=1S/C28H28ClN3OS.CH5N/c1-19(28-27(29)24-10-6-7-11-26(24)34-28)32(23-8-4-3-5-9-23)17-21-14-20(12-13-25(21)33-2)22-15-30-18-31-16-22;1-2/h6-7,10-16,18,23H,1,3-5,8-9,17H2,2H3;2H2,1H3
InChIKeyIIPSVUHWUPOEGT-UHFFFAOYSA-N
XLogP7.40
TPSA64.27 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500521.13
LogP ≤ 57.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze N-[1-(3-chloro-1-benzothiophen-2-yl)ethenyl]-N-[(2-methoxy-5-pyrimidin-5-ylphenyl)methyl]cyclohexanamine;methanamine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-(5-(3-Methoxybenzyl)-3-methylbenzo[b]thiophen-2-yl)pyrimidin-2-amine
CID 24740244
4-(5-(Amino(3-methoxyphenyl)methyl)-3-methylbenzo[b]thiophen-2-yl)pyrimidin-2-amine
CID 24878503
4-[5-[Amino-(4-methoxyphenyl)methyl]-3-methyl-1-benzothiophen-2-yl]pyrimidin-2-amine
CID 46889347
4-(5-(4-Methoxybenzyl)-3-methylbenzo[b]thiophen-2-yl)pyrimidin-2-amine
CID 24878397
4-(5-(2-Methoxybenzyl)-3-methylbenzo[b]thiophen-2-yl)pyrimidin-2-amine
CID 24878508
2-Methoxy-5-[2-(2-methoxyphenyl)-1-benzothiophen-3-yl]pyrimidine
CID 53301499
4-[5-[2-(2-Methoxyphenyl)-1-benzothiophen-3-yl]pyrimidin-2-yl]morpholine
CID 53301494
3-chloro-4,7-difluoro-N-[(2-methoxy-5-pyrimidin-5-ylphenyl)methyl]-N-[4-(methylamino)cyclohexyl]-1-benzothiophene-2-carboxamide
CID 59683511
tert-Butyl {4-[(3-chloro-4,7-difluoro-benzo[b]thiophene-2-carbonyl)-(2-methoxy-5-pyrimidin-5-yl-benzyl)-amino]-cyclohexyl}-methyl-carbamate
CID 59683548
3-chloro-7-fluoro-N-[(2-methoxy-5-pyrimidin-5-ylphenyl)methyl]-4-methyl-N-[4-(methylamino)cyclohexyl]-1-benzothiophene-2-carboxamide
CID 68348645
3-chloro-N-(4-ethylcyclohexyl)-4,7-difluoro-N-[(2-methoxy-5-pyrimidin-5-ylphenyl)methyl]-1-benzothiophene-2-carboxamide
CID 68354214
2-N-[3-(1-benzothiophen-2-yl)-4-methoxyphenyl]-5-fluoro-4-N-(1,2,2,6,6-pentamethylpiperidin-4-yl)pyrimidine-2,4-diamine
CID 68665906

Frequently Asked Questions

What is the IUPAC name of N-[1-(3-chloro-1-benzothiophen-2-yl)ethenyl]-N-[(2-methoxy-5-pyrimidin-5-ylphenyl)methyl]cyclohexanamine;methanamine?
The IUPAC name of N-[1-(3-chloro-1-benzothiophen-2-yl)ethenyl]-N-[(2-methoxy-5-pyrimidin-5-ylphenyl)methyl]cyclohexanamine;methanamine (CID 143669675) is N-[1-(3-chloro-1-benzothiophen-2-yl)ethenyl]-N-[(2-methoxy-5-pyrimidin-5-ylphenyl)methyl]cyclohexanamine;methanamine.
What is the SMILES notation for N-[1-(3-chloro-1-benzothiophen-2-yl)ethenyl]-N-[(2-methoxy-5-pyrimidin-5-ylphenyl)methyl]cyclohexanamine;methanamine?
The canonical SMILES for N-[1-(3-chloro-1-benzothiophen-2-yl)ethenyl]-N-[(2-methoxy-5-pyrimidin-5-ylphenyl)methyl]cyclohexanamine;methanamine is C=C(c1sc2ccccc2c1Cl)N(Cc1cc(-c2cncnc2)ccc1OC)C1CCCCC1.CN.
What is the InChIKey of N-[1-(3-chloro-1-benzothiophen-2-yl)ethenyl]-N-[(2-methoxy-5-pyrimidin-5-ylphenyl)methyl]cyclohexanamine;methanamine?
The InChIKey is IIPSVUHWUPOEGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28ClN3OS.CH5N/c1-19(28-27(29)24-10-6-7-11-26(24)34-28)32(23-8-4-3-5-9-23)17-21-14-20(12-13-25(21)33-2)22-15-30-18-31-16-22;1-2/h6-7,10-16,18,23H,1,3-5,8-9,17H2,2H3;2H2,1H3.
What are the key properties of N-[1-(3-chloro-1-benzothiophen-2-yl)ethenyl]-N-[(2-methoxy-5-pyrimidin-5-ylphenyl)methyl]cyclohexanamine;methanamine?
N-[1-(3-chloro-1-benzothiophen-2-yl)ethenyl]-N-[(2-methoxy-5-pyrimidin-5-ylphenyl)methyl]cyclohexanamine;methanamine has a molecular weight of 521.13 g/mol, XLogP of 7.40, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(3-chloro-1-benzothiophen-2-yl)ethenyl]-N-[(2-methoxy-5-pyrimidin-5-ylphenyl)methyl]cyclohexanamine;methanamine is sourced from PubChem (CID 143669675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).