2-(5-chloro-2,4-dimethoxyphenyl)-N-[4-[(4-methylsulfonylpiperazin-1-yl)methyl]cyclohexyl]imidazo[1,2-a]pyridin-7-amine

C27H36ClN5O4S — CID 135335015

IUPAC2-(5-chloro-2,4-dimethoxyphenyl)-N-[4-[(4-methylsulfonylpiperazin-1-yl)methyl]cyclohexyl]imidazo[1,2-a]pyridin-7-amine
SMILESCOc1cc(OC)c(-c2cn3ccc(NC4CCC(CN5CCN(S(C)(=O)=O)CC5)CC4)cc3n2)cc1Cl
InChIInChI=1S/C27H36ClN5O4S/c1-36-25-16-26(37-2)23(28)15-22(25)24-18-32-9-8-21(14-27(32)30-24)29-20-6-4-19(5-7-20)17-31-10-12-33(13-11-31)38(3,34)35/h8-9,14-16,18-20,29H,4-7,10-13,17H2,1-3H3
InChIKeyFXVUDEGGOVBRRX-UHFFFAOYSA-N
MW562.14 g/mol
LogP4.22
Rot. Bonds8

About 2-(5-chloro-2,4-dimethoxyphenyl)-N-[4-[(4-methylsulfonylpiperazin-1-yl)methyl]cyclohexyl]imidazo[1,2-a]pyridin-7-amine

2-(5-chloro-2,4-dimethoxyphenyl)-N-[4-[(4-methylsulfonylpiperazin-1-yl)methyl]cyclohexyl]imidazo[1,2-a]pyridin-7-amine (PubChem CID 135335015) has the molecular formula C27H36ClN5O4S and a molecular weight of 562.14 g/mol. Its IUPAC name is 2-(5-chloro-2,4-dimethoxyphenyl)-N-[4-[(4-methylsulfonylpiperazin-1-yl)methyl]cyclohexyl]imidazo[1,2-a]pyridin-7-amine.

Molecular Properties

Compound Name2-(5-chloro-2,4-dimethoxyphenyl)-N-[4-[(4-methylsulfonylpiperazin-1-yl)methyl]cyclohexyl]imidazo[1,2-a]pyridin-7-amine
PubChem CID135335015
Molecular FormulaC27H36ClN5O4S
Molecular Weight562.14 g/mol
Exact Mass561.22
IUPAC Name2-(5-chloro-2,4-dimethoxyphenyl)-N-[4-[(4-methylsulfonylpiperazin-1-yl)methyl]cyclohexyl]imidazo[1,2-a]pyridin-7-amine
SMILESCOc1cc(OC)c(-c2cn3ccc(NC4CCC(CN5CCN(S(C)(=O)=O)CC5)CC4)cc3n2)cc1Cl
InChIInChI=1S/C27H36ClN5O4S/c1-36-25-16-26(37-2)23(28)15-22(25)24-18-32-9-8-21(14-27(32)30-24)29-20-6-4-19(5-7-20)17-31-10-12-33(13-11-31)38(3,34)35/h8-9,14-16,18-20,29H,4-7,10-13,17H2,1-3H3
InChIKeyFXVUDEGGOVBRRX-UHFFFAOYSA-N
XLogP4.22
TPSA88.41 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500562.14
LogP ≤ 54.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-(5-chloro-2,4-dimethoxyphenyl)-N-[4-[(4-methylsulfonylpiperazin-1-yl)methyl]cyclohexyl]imidazo[1,2-a]pyridin-7-amine?
The IUPAC name of 2-(5-chloro-2,4-dimethoxyphenyl)-N-[4-[(4-methylsulfonylpiperazin-1-yl)methyl]cyclohexyl]imidazo[1,2-a]pyridin-7-amine (CID 135335015) is 2-(5-chloro-2,4-dimethoxyphenyl)-N-[4-[(4-methylsulfonylpiperazin-1-yl)methyl]cyclohexyl]imidazo[1,2-a]pyridin-7-amine.
What is the SMILES notation for 2-(5-chloro-2,4-dimethoxyphenyl)-N-[4-[(4-methylsulfonylpiperazin-1-yl)methyl]cyclohexyl]imidazo[1,2-a]pyridin-7-amine?
The canonical SMILES for 2-(5-chloro-2,4-dimethoxyphenyl)-N-[4-[(4-methylsulfonylpiperazin-1-yl)methyl]cyclohexyl]imidazo[1,2-a]pyridin-7-amine is COc1cc(OC)c(-c2cn3ccc(NC4CCC(CN5CCN(S(C)(=O)=O)CC5)CC4)cc3n2)cc1Cl.
What is the InChIKey of 2-(5-chloro-2,4-dimethoxyphenyl)-N-[4-[(4-methylsulfonylpiperazin-1-yl)methyl]cyclohexyl]imidazo[1,2-a]pyridin-7-amine?
The InChIKey is FXVUDEGGOVBRRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H36ClN5O4S/c1-36-25-16-26(37-2)23(28)15-22(25)24-18-32-9-8-21(14-27(32)30-24)29-20-6-4-19(5-7-20)17-31-10-12-33(13-11-31)38(3,34)35/h8-9,14-16,18-20,29H,4-7,10-13,17H2,1-3H3.
What are the key properties of 2-(5-chloro-2,4-dimethoxyphenyl)-N-[4-[(4-methylsulfonylpiperazin-1-yl)methyl]cyclohexyl]imidazo[1,2-a]pyridin-7-amine?
2-(5-chloro-2,4-dimethoxyphenyl)-N-[4-[(4-methylsulfonylpiperazin-1-yl)methyl]cyclohexyl]imidazo[1,2-a]pyridin-7-amine has a molecular weight of 562.14 g/mol, XLogP of 4.22, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-chloro-2,4-dimethoxyphenyl)-N-[4-[(4-methylsulfonylpiperazin-1-yl)methyl]cyclohexyl]imidazo[1,2-a]pyridin-7-amine is sourced from PubChem (CID 135335015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).