4-(4-bromo-2-chloro-6-methylanilino)-7-[5-[(4-pyrrolidin-1-ylpiperidin-1-yl)methyl]furan-2-yl]quinoline-3-carbonitrile

C31H31BrClN5O — CID 23438306

IUPAC4-(4-bromo-2-chloro-6-methylanilino)-7-[5-[(4-pyrrolidin-1-ylpiperidin-1-yl)methyl]furan-2-yl]quinoline-3-carbonitrile
SMILESCc1cc(Br)cc(Cl)c1Nc1c(C#N)cnc2cc(-c3ccc(CN4CCC(N5CCCC5)CC4)o3)ccc12
InChIInChI=1S/C31H31BrClN5O/c1-20-14-23(32)16-27(33)30(20)36-31-22(17-34)18-35-28-15-21(4-6-26(28)31)29-7-5-25(39-29)19-37-12-8-24(9-13-37)38-10-2-3-11-38/h4-7,14-16,18,24H,2-3,8-13,19H2,1H3,(H,35,36)
InChIKeyRXFBXIMYDNIXJF-UHFFFAOYSA-N
MW604.98 g/mol
LogP7.89
Rot. Bonds6

About 4-(4-bromo-2-chloro-6-methylanilino)-7-[5-[(4-pyrrolidin-1-ylpiperidin-1-yl)methyl]furan-2-yl]quinoline-3-carbonitrile

4-(4-bromo-2-chloro-6-methylanilino)-7-[5-[(4-pyrrolidin-1-ylpiperidin-1-yl)methyl]furan-2-yl]quinoline-3-carbonitrile (PubChem CID 23438306) has the molecular formula C31H31BrClN5O and a molecular weight of 604.98 g/mol. Its IUPAC name is 4-(4-bromo-2-chloro-6-methylanilino)-7-[5-[(4-pyrrolidin-1-ylpiperidin-1-yl)methyl]furan-2-yl]quinoline-3-carbonitrile.

Molecular Properties

Compound Name4-(4-bromo-2-chloro-6-methylanilino)-7-[5-[(4-pyrrolidin-1-ylpiperidin-1-yl)methyl]furan-2-yl]quinoline-3-carbonitrile
PubChem CID23438306
Molecular FormulaC31H31BrClN5O
Molecular Weight604.98 g/mol
Exact Mass603.14
IUPAC Name4-(4-bromo-2-chloro-6-methylanilino)-7-[5-[(4-pyrrolidin-1-ylpiperidin-1-yl)methyl]furan-2-yl]quinoline-3-carbonitrile
SMILESCc1cc(Br)cc(Cl)c1Nc1c(C#N)cnc2cc(-c3ccc(CN4CCC(N5CCCC5)CC4)o3)ccc12
InChIInChI=1S/C31H31BrClN5O/c1-20-14-23(32)16-27(33)30(20)36-31-22(17-34)18-35-28-15-21(4-6-26(28)31)29-7-5-25(39-29)19-37-12-8-24(9-13-37)38-10-2-3-11-38/h4-7,14-16,18,24H,2-3,8-13,19H2,1H3,(H,35,36)
InChIKeyRXFBXIMYDNIXJF-UHFFFAOYSA-N
XLogP7.89
TPSA68.33 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500604.98
LogP ≤ 57.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

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
4-(4-bromo-2-chloro-6-methylanilino)-7-[5-(morpholin-4-ylmethyl)thiophen-2-yl]quinoline-3-carbonitrile
CID 23438217
4-[3-chloro-4-(furan-3-ylmethyl)anilino]-7-[4-[(4-pyrrolidin-1-ylpiperidin-1-yl)methyl]phenyl]quinoline-3-carbonitrile
CID 23437867
4-[3-chloro-4-(1-methylimidazol-2-yl)sulfanylanilino]-7-[4-[(4-hydroxypiperidin-1-yl)methyl]phenyl]quinoline-3-carbonitrile
CID 23437895
4-[4-(furan-3-ylmethyl)anilino]-7-[4-(piperidin-1-ylmethyl)phenyl]quinoline-3-carbonitrile
CID 23438340
4-(2,4-dimethylanilino)-7-[5-[(4-methylpiperazin-1-yl)methyl]thiophen-2-yl]quinoline-3-carbonitrile
CID 23438118
4-(2,4-dichloro-5-methoxyanilino)-7-[5-[(4-hydroxypiperidin-1-yl)methyl]-2-pyridinyl]quinoline-3-carbonitrile
CID 23437844
4-[3-chloro-4-(1-methylimidazol-2-yl)sulfanylanilino]-7-[5-(piperidin-1-ylmethyl)thiophen-2-yl]quinoline-3-carbonitrile
CID 23438005
7-[5-[[bis(2-hydroxyethyl)amino]methyl]furan-2-yl]-4-(2,4-dichloro-5-methoxyanilino)quinoline-3-carbonitrile
CID 23438280
4-[2-chloro-4-[3-[(2-hydroxyethylamino)methyl]phenyl]-6-methylanilino]-7-[3-[(2-hydroxyethylamino)methyl]phenyl]quinoline-3-carbonitrile
CID 23438031
4-(3-chloro-4-phenylsulfanylanilino)-7-[5-[(2-hydroxyethylamino)methyl]furan-2-yl]quinoline-3-carbonitrile
CID 23438327
4-(2,4-dichloro-5-methoxyanilino)-7-[5-[(4-methylpiperazin-1-yl)methyl]-2-pyridinyl]quinoline-3-carbonitrile
CID 23438122

Frequently Asked Questions

What is the IUPAC name of 4-(4-bromo-2-chloro-6-methylanilino)-7-[5-[(4-pyrrolidin-1-ylpiperidin-1-yl)methyl]furan-2-yl]quinoline-3-carbonitrile?
The IUPAC name of 4-(4-bromo-2-chloro-6-methylanilino)-7-[5-[(4-pyrrolidin-1-ylpiperidin-1-yl)methyl]furan-2-yl]quinoline-3-carbonitrile (CID 23438306) is 4-(4-bromo-2-chloro-6-methylanilino)-7-[5-[(4-pyrrolidin-1-ylpiperidin-1-yl)methyl]furan-2-yl]quinoline-3-carbonitrile.
What is the SMILES notation for 4-(4-bromo-2-chloro-6-methylanilino)-7-[5-[(4-pyrrolidin-1-ylpiperidin-1-yl)methyl]furan-2-yl]quinoline-3-carbonitrile?
The canonical SMILES for 4-(4-bromo-2-chloro-6-methylanilino)-7-[5-[(4-pyrrolidin-1-ylpiperidin-1-yl)methyl]furan-2-yl]quinoline-3-carbonitrile is Cc1cc(Br)cc(Cl)c1Nc1c(C#N)cnc2cc(-c3ccc(CN4CCC(N5CCCC5)CC4)o3)ccc12.
What is the InChIKey of 4-(4-bromo-2-chloro-6-methylanilino)-7-[5-[(4-pyrrolidin-1-ylpiperidin-1-yl)methyl]furan-2-yl]quinoline-3-carbonitrile?
The InChIKey is RXFBXIMYDNIXJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H31BrClN5O/c1-20-14-23(32)16-27(33)30(20)36-31-22(17-34)18-35-28-15-21(4-6-26(28)31)29-7-5-25(39-29)19-37-12-8-24(9-13-37)38-10-2-3-11-38/h4-7,14-16,18,24H,2-3,8-13,19H2,1H3,(H,35,36).
What are the key properties of 4-(4-bromo-2-chloro-6-methylanilino)-7-[5-[(4-pyrrolidin-1-ylpiperidin-1-yl)methyl]furan-2-yl]quinoline-3-carbonitrile?
4-(4-bromo-2-chloro-6-methylanilino)-7-[5-[(4-pyrrolidin-1-ylpiperidin-1-yl)methyl]furan-2-yl]quinoline-3-carbonitrile has a molecular weight of 604.98 g/mol, XLogP of 7.89, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-bromo-2-chloro-6-methylanilino)-7-[5-[(4-pyrrolidin-1-ylpiperidin-1-yl)methyl]furan-2-yl]quinoline-3-carbonitrile is sourced from PubChem (CID 23438306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).