N-[3-(4-aminophenoxy)cyclohexyl]-4-[1-(benzenesulfonyl)indol-3-yl]-5-chloropyrimidin-2-amine

C30H28ClN5O3S — CID 134543921

IUPACN-[3-(4-aminophenoxy)cyclohexyl]-4-[1-(benzenesulfonyl)indol-3-yl]-5-chloropyrimidin-2-amine
SMILESNc1ccc(OC2CCCC(Nc3ncc(Cl)c(-c4cn(S(=O)(=O)c5ccccc5)c5ccccc45)n3)C2)cc1
InChIInChI=1S/C30H28ClN5O3S/c31-27-18-33-30(34-21-7-6-8-23(17-21)39-22-15-13-20(32)14-16-22)35-29(27)26-19-36(28-12-5-4-11-25(26)28)40(37,38)24-9-2-1-3-10-24/h1-5,9-16,18-19,21,23H,6-8,17,32H2,(H,33,34,35)
InChIKeyGYSHBCRWMXVZGJ-UHFFFAOYSA-N
MW574.11 g/mol
LogP6.37
Rot. Bonds7

About N-[3-(4-aminophenoxy)cyclohexyl]-4-[1-(benzenesulfonyl)indol-3-yl]-5-chloropyrimidin-2-amine

N-[3-(4-aminophenoxy)cyclohexyl]-4-[1-(benzenesulfonyl)indol-3-yl]-5-chloropyrimidin-2-amine (PubChem CID 134543921) has the molecular formula C30H28ClN5O3S and a molecular weight of 574.11 g/mol. Its IUPAC name is N-[3-(4-aminophenoxy)cyclohexyl]-4-[1-(benzenesulfonyl)indol-3-yl]-5-chloropyrimidin-2-amine.

Molecular Properties

Compound NameN-[3-(4-aminophenoxy)cyclohexyl]-4-[1-(benzenesulfonyl)indol-3-yl]-5-chloropyrimidin-2-amine
PubChem CID134543921
Molecular FormulaC30H28ClN5O3S
Molecular Weight574.11 g/mol
Exact Mass573.16
IUPAC NameN-[3-(4-aminophenoxy)cyclohexyl]-4-[1-(benzenesulfonyl)indol-3-yl]-5-chloropyrimidin-2-amine
SMILESNc1ccc(OC2CCCC(Nc3ncc(Cl)c(-c4cn(S(=O)(=O)c5ccccc5)c5ccccc45)n3)C2)cc1
InChIInChI=1S/C30H28ClN5O3S/c31-27-18-33-30(34-21-7-6-8-23(17-21)39-22-15-13-20(32)14-16-22)35-29(27)26-19-36(28-12-5-4-11-25(26)28)40(37,38)24-9-2-1-3-10-24/h1-5,9-16,18-19,21,23H,6-8,17,32H2,(H,33,34,35)
InChIKeyGYSHBCRWMXVZGJ-UHFFFAOYSA-N
XLogP6.37
TPSA112.13 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500574.11
LogP ≤ 56.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[3-(4-aminophenoxy)cyclohexyl]-4-[1-(benzenesulfonyl)indol-3-yl]-5-chloropyrimidin-2-amine?
The IUPAC name of N-[3-(4-aminophenoxy)cyclohexyl]-4-[1-(benzenesulfonyl)indol-3-yl]-5-chloropyrimidin-2-amine (CID 134543921) is N-[3-(4-aminophenoxy)cyclohexyl]-4-[1-(benzenesulfonyl)indol-3-yl]-5-chloropyrimidin-2-amine.
What is the SMILES notation for N-[3-(4-aminophenoxy)cyclohexyl]-4-[1-(benzenesulfonyl)indol-3-yl]-5-chloropyrimidin-2-amine?
The canonical SMILES for N-[3-(4-aminophenoxy)cyclohexyl]-4-[1-(benzenesulfonyl)indol-3-yl]-5-chloropyrimidin-2-amine is Nc1ccc(OC2CCCC(Nc3ncc(Cl)c(-c4cn(S(=O)(=O)c5ccccc5)c5ccccc45)n3)C2)cc1.
What is the InChIKey of N-[3-(4-aminophenoxy)cyclohexyl]-4-[1-(benzenesulfonyl)indol-3-yl]-5-chloropyrimidin-2-amine?
The InChIKey is GYSHBCRWMXVZGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H28ClN5O3S/c31-27-18-33-30(34-21-7-6-8-23(17-21)39-22-15-13-20(32)14-16-22)35-29(27)26-19-36(28-12-5-4-11-25(26)28)40(37,38)24-9-2-1-3-10-24/h1-5,9-16,18-19,21,23H,6-8,17,32H2,(H,33,34,35).
What are the key properties of N-[3-(4-aminophenoxy)cyclohexyl]-4-[1-(benzenesulfonyl)indol-3-yl]-5-chloropyrimidin-2-amine?
N-[3-(4-aminophenoxy)cyclohexyl]-4-[1-(benzenesulfonyl)indol-3-yl]-5-chloropyrimidin-2-amine has a molecular weight of 574.11 g/mol, XLogP of 6.37, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(4-aminophenoxy)cyclohexyl]-4-[1-(benzenesulfonyl)indol-3-yl]-5-chloropyrimidin-2-amine is sourced from PubChem (CID 134543921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).