N-[3-chloro-4-(1-methylimidazol-2-yl)sulfanylphenyl]-6-methoxy-3-methyl-7-(4-pyrrolidin-1-ylpiperidin-1-yl)quinolin-4-amine

C30H35ClN6OS — CID 58965317

IUPACN-[3-chloro-4-(1-methylimidazol-2-yl)sulfanylphenyl]-6-methoxy-3-methyl-7-(4-pyrrolidin-1-ylpiperidin-1-yl)quinolin-4-amine
SMILESCOc1cc2c(Nc3ccc(Sc4nccn4C)c(Cl)c3)c(C)cnc2cc1N1CCC(N2CCCC2)CC1
InChIInChI=1S/C30H35ClN6OS/c1-20-19-33-25-18-26(37-13-8-22(9-14-37)36-11-4-5-12-36)27(38-3)17-23(25)29(20)34-21-6-7-28(24(31)16-21)39-30-32-10-15-35(30)2/h6-7,10,15-19,22H,4-5,8-9,11-14H2,1-3H3,(H,33,34)
InChIKeyYVABTARVPHBHFL-UHFFFAOYSA-N
MW563.17 g/mol
LogP6.90
Rot. Bonds7

About N-[3-chloro-4-(1-methylimidazol-2-yl)sulfanylphenyl]-6-methoxy-3-methyl-7-(4-pyrrolidin-1-ylpiperidin-1-yl)quinolin-4-amine

N-[3-chloro-4-(1-methylimidazol-2-yl)sulfanylphenyl]-6-methoxy-3-methyl-7-(4-pyrrolidin-1-ylpiperidin-1-yl)quinolin-4-amine (PubChem CID 58965317) has the molecular formula C30H35ClN6OS and a molecular weight of 563.17 g/mol. Its IUPAC name is N-[3-chloro-4-(1-methylimidazol-2-yl)sulfanylphenyl]-6-methoxy-3-methyl-7-(4-pyrrolidin-1-ylpiperidin-1-yl)quinolin-4-amine.

Molecular Properties

Compound NameN-[3-chloro-4-(1-methylimidazol-2-yl)sulfanylphenyl]-6-methoxy-3-methyl-7-(4-pyrrolidin-1-ylpiperidin-1-yl)quinolin-4-amine
PubChem CID58965317
Molecular FormulaC30H35ClN6OS
Molecular Weight563.17 g/mol
Exact Mass562.23
IUPAC NameN-[3-chloro-4-(1-methylimidazol-2-yl)sulfanylphenyl]-6-methoxy-3-methyl-7-(4-pyrrolidin-1-ylpiperidin-1-yl)quinolin-4-amine
SMILESCOc1cc2c(Nc3ccc(Sc4nccn4C)c(Cl)c3)c(C)cnc2cc1N1CCC(N2CCCC2)CC1
InChIInChI=1S/C30H35ClN6OS/c1-20-19-33-25-18-26(37-13-8-22(9-14-37)36-11-4-5-12-36)27(38-3)17-23(25)29(20)34-21-6-7-28(24(31)16-21)39-30-32-10-15-35(30)2/h6-7,10,15-19,22H,4-5,8-9,11-14H2,1-3H3,(H,33,34)
InChIKeyYVABTARVPHBHFL-UHFFFAOYSA-N
XLogP6.90
TPSA58.45 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500563.17
LogP ≤ 56.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

[4-[3-chloro-4-(1-methylimidazol-2-yl)sulfanylanilino]-6-methoxy-3-methylquinolin-7-yl] trifluoromethanesulfonate
CID 58965319
4-[3-chloro-4-(1-methylimidazol-2-yl)sulfanylanilino]-7-piperidin-1-yl-6-(piperidin-1-ylmethoxy)quinoline-3-carbonitrile
CID 101452325
4-[3-chloro-4-(1-methylimidazol-2-yl)sulfanylanilino]-6-[(4-methylpiperazin-1-yl)methoxy]-7-pyrrolidin-1-ylquinoline-3-carbonitrile
CID 101452342
4-[3-chloro-4-(1-methylimidazol-2-yl)sulfanylanilino]-6-(2-morpholin-4-ylethoxy)-7-piperidin-1-ylquinoline-3-carbonitrile
CID 24778086
4-[3-chloro-4-(1-methylimidazol-2-yl)sulfanylanilino]-7-thiomorpholin-4-yl-6-(3-thiomorpholin-4-ylpropoxy)quinoline-3-carbonitrile
CID 24777707
4-[3-chloro-4-(1-methylimidazol-2-yl)sulfanylanilino]-7-[3-(4-ethylpiperazin-1-yl)propoxy]-6-methoxyquinoline-3-carbonitrile
CID 25218822
2-[4-[3-chloro-4-(1-methylimidazol-2-yl)sulfanylanilino]-6-methoxy-7-(3-morpholin-4-ylpropoxy)quinolin-3-yl]acetonitrile
CID 134594410
4-[3-chloro-4-(1-methylimidazol-2-yl)sulfanylanilino]-7-[5-[(4-pyrrolidin-1-ylpiperidin-1-yl)methyl]furan-2-yl]quinoline-3-carbonitrile
CID 23437924
6-(2-chloroethoxy)-4-[3-chloro-4-(1-methylimidazol-2-yl)sulfanylanilino]-7-fluoroquinoline-3-carbonitrile
CID 101452323
4-[3-chloro-4-(1-methylimidazol-2-yl)sulfanylanilino]-7-fluoro-6-(thiomorpholin-4-ylmethoxy)quinoline-3-carbonitrile
CID 101452329
4-[3-chloro-4-(1-methylimidazol-2-yl)sulfanylanilino]quinoline-3-carbonitrile
CID 91299551
4-[3-chloro-4-(1-methylimidazol-2-yl)sulfanylanilino]-7-[4-[(4-hydroxypiperidin-1-yl)methyl]phenyl]quinoline-3-carbonitrile
CID 23437895

Frequently Asked Questions

What is the IUPAC name of N-[3-chloro-4-(1-methylimidazol-2-yl)sulfanylphenyl]-6-methoxy-3-methyl-7-(4-pyrrolidin-1-ylpiperidin-1-yl)quinolin-4-amine?
The IUPAC name of N-[3-chloro-4-(1-methylimidazol-2-yl)sulfanylphenyl]-6-methoxy-3-methyl-7-(4-pyrrolidin-1-ylpiperidin-1-yl)quinolin-4-amine (CID 58965317) is N-[3-chloro-4-(1-methylimidazol-2-yl)sulfanylphenyl]-6-methoxy-3-methyl-7-(4-pyrrolidin-1-ylpiperidin-1-yl)quinolin-4-amine.
What is the SMILES notation for N-[3-chloro-4-(1-methylimidazol-2-yl)sulfanylphenyl]-6-methoxy-3-methyl-7-(4-pyrrolidin-1-ylpiperidin-1-yl)quinolin-4-amine?
The canonical SMILES for N-[3-chloro-4-(1-methylimidazol-2-yl)sulfanylphenyl]-6-methoxy-3-methyl-7-(4-pyrrolidin-1-ylpiperidin-1-yl)quinolin-4-amine is COc1cc2c(Nc3ccc(Sc4nccn4C)c(Cl)c3)c(C)cnc2cc1N1CCC(N2CCCC2)CC1.
What is the InChIKey of N-[3-chloro-4-(1-methylimidazol-2-yl)sulfanylphenyl]-6-methoxy-3-methyl-7-(4-pyrrolidin-1-ylpiperidin-1-yl)quinolin-4-amine?
The InChIKey is YVABTARVPHBHFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H35ClN6OS/c1-20-19-33-25-18-26(37-13-8-22(9-14-37)36-11-4-5-12-36)27(38-3)17-23(25)29(20)34-21-6-7-28(24(31)16-21)39-30-32-10-15-35(30)2/h6-7,10,15-19,22H,4-5,8-9,11-14H2,1-3H3,(H,33,34).
What are the key properties of N-[3-chloro-4-(1-methylimidazol-2-yl)sulfanylphenyl]-6-methoxy-3-methyl-7-(4-pyrrolidin-1-ylpiperidin-1-yl)quinolin-4-amine?
N-[3-chloro-4-(1-methylimidazol-2-yl)sulfanylphenyl]-6-methoxy-3-methyl-7-(4-pyrrolidin-1-ylpiperidin-1-yl)quinolin-4-amine has a molecular weight of 563.17 g/mol, XLogP of 6.90, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-chloro-4-(1-methylimidazol-2-yl)sulfanylphenyl]-6-methoxy-3-methyl-7-(4-pyrrolidin-1-ylpiperidin-1-yl)quinolin-4-amine is sourced from PubChem (CID 58965317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).