4-(2,4-dichloro-5-methoxyanilino)-2-[3-(2-pyrrolidin-1-ylethoxy)anilino]pyrimidine-5-carbonitrile

C24H24Cl2N6O2 — CID 16722625

IUPAC4-(2,4-dichloro-5-methoxyanilino)-2-[3-(2-pyrrolidin-1-ylethoxy)anilino]pyrimidine-5-carbonitrile
SMILESCOc1cc(Nc2nc(Nc3cccc(OCCN4CCCC4)c3)ncc2C#N)c(Cl)cc1Cl
InChIInChI=1S/C24H24Cl2N6O2/c1-33-22-13-21(19(25)12-20(22)26)30-23-16(14-27)15-28-24(31-23)29-17-5-4-6-18(11-17)34-10-9-32-7-2-3-8-32/h4-6,11-13,15H,2-3,7-10H2,1H3,(H2,28,29,30,31)
InChIKeyPGXAYGZAIAUNJP-UHFFFAOYSA-N
MW499.40 g/mol
LogP5.63
Rot. Bonds9

About 4-(2,4-dichloro-5-methoxyanilino)-2-[3-(2-pyrrolidin-1-ylethoxy)anilino]pyrimidine-5-carbonitrile

4-(2,4-dichloro-5-methoxyanilino)-2-[3-(2-pyrrolidin-1-ylethoxy)anilino]pyrimidine-5-carbonitrile (PubChem CID 16722625) has the molecular formula C24H24Cl2N6O2 and a molecular weight of 499.40 g/mol. Its IUPAC name is 4-(2,4-dichloro-5-methoxyanilino)-2-[3-(2-pyrrolidin-1-ylethoxy)anilino]pyrimidine-5-carbonitrile.

Molecular Properties

Compound Name4-(2,4-dichloro-5-methoxyanilino)-2-[3-(2-pyrrolidin-1-ylethoxy)anilino]pyrimidine-5-carbonitrile
PubChem CID16722625
Molecular FormulaC24H24Cl2N6O2
Molecular Weight499.40 g/mol
Exact Mass498.13
IUPAC Name4-(2,4-dichloro-5-methoxyanilino)-2-[3-(2-pyrrolidin-1-ylethoxy)anilino]pyrimidine-5-carbonitrile
SMILESCOc1cc(Nc2nc(Nc3cccc(OCCN4CCCC4)c3)ncc2C#N)c(Cl)cc1Cl
InChIInChI=1S/C24H24Cl2N6O2/c1-33-22-13-21(19(25)12-20(22)26)30-23-16(14-27)15-28-24(31-23)29-17-5-4-6-18(11-17)34-10-9-32-7-2-3-8-32/h4-6,11-13,15H,2-3,7-10H2,1H3,(H2,28,29,30,31)
InChIKeyPGXAYGZAIAUNJP-UHFFFAOYSA-N
XLogP5.63
TPSA95.33 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500499.40
LogP ≤ 55.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

5-chloro-4-N-[2-(methylsulfanylamino)phenyl]-2-N-[3-(2-pyrrolidin-1-ylethoxy)phenyl]pyrimidine-2,4-diamine
CID 143861932
4-N-(4-chloro-3-methoxyphenyl)-5-methyl-2-N-[3-(piperidin-1-ylmethyl)phenyl]pyrimidine-2,4-diamine;4-N-(4-chloro-3-methoxyphenyl)-5-methyl-2-N-[4-(piperidin-1-ylmethyl)phenyl]pyrimidine-2,4-diamine;4-N-(4-chloro-3-methoxyphenyl)-5-methyl-2-N-[4-(2-pyrrolidin-1-ylethoxy)phenyl]pyrimidine-2,4-diamine;4-N-(2,4-dichloro-5-methoxyphenyl)-5-isocyano-2-N-[3-(2-pyrrolidin-1-ylethoxy)phenyl]pyrimidine-2,4-diamine;4-N-(2,4-dichloro-5-methoxyphenyl)-5-isocyano-2-N-[4-(2-pyrrolidin-1-ylethoxy)phenyl]pyrimidine-2,4-diamine;4-N-[3-(dimethylamino)phenyl]-5-methyl-2-N-[4-(2-pyrrolidin-1-ylethoxy)phenyl]pyrimidine-2,4-diamine;1-[3-[[5-methyl-2-[4-(2-pyrrolidin-1-ylethoxy)anilino]pyrimidin-4-yl]amino]phenyl]propan-1-one
CID 159806000
5-chloro-2-N-[3-methoxy-4-(2-pyrrolidin-1-ylethoxy)phenyl]-4-N-[2-(methylsulfanylamino)phenyl]pyrimidine-2,4-diamine
CID 143861921
N-[2-[[5-fluoro-2-[3-(2-pyrrolidin-1-ylethoxy)anilino]pyrimidin-4-yl]amino]phenyl]methanesulfonamide
CID 58236357
2-(3-chloro-4-methoxyanilino)-4-[(1,2,2,6,6-pentamethylpiperidin-4-yl)amino]pyrimidine-5-carbonitrile
CID 68665824
4-N-(3-chlorophenyl)-5-methyl-2-N-[4-(2-pyrrolidin-1-ylethoxy)phenyl]pyrimidine-2,4-diamine;4-N-(4-chlorophenyl)-5-methyl-2-N-[4-(2-pyrrolidin-1-ylethoxy)phenyl]pyrimidine-2,4-diamine;4-N-(3-methoxyphenyl)-5-methyl-2-N-[4-(2-pyrrolidin-1-ylethoxy)phenyl]pyrimidine-2,4-diamine;5-methyl-4-N-(4-methylphenyl)-2-N-[4-(2-pyrrolidin-1-ylethoxy)phenyl]pyrimidine-2,4-diamine;3-[[5-methyl-2-[4-(2-pyrrolidin-1-ylethoxy)anilino]pyrimidin-4-yl]amino]phenol
CID 161465971
N-[2-[[5-fluoro-2-[3-(2-piperidin-1-ylethoxy)anilino]pyrimidin-4-yl]amino]-6-methylphenyl]methanesulfonamide
CID 58236307
4-(2,4-dichloro-5-methoxyanilino)-6-methoxy-7-[3-[4-[2-(2-propoxyethoxy)ethyl]piperazin-1-yl]propoxy]quinoline-3-carbonitrile
CID 137421535
7-[3-(4-aminopiperazin-1-yl)propoxy]-4-(2,4-dichloro-5-methoxyanilino)-6-methoxyquinoline-3-carbonitrile
CID 154688469
4-N-(4-chloro-3-methoxyphenyl)-5-methyl-2-N-[3-(piperidin-1-ylmethyl)phenyl]pyrimidine-2,4-diamine;4-N-(4-chloro-3-methoxyphenyl)-5-methyl-2-N-[4-(2-pyrrolidin-1-ylethoxy)phenyl]pyrimidine-2,4-diamine;4-N-(2,4-dichloro-5-methoxyphenyl)-5-isocyano-2-N-[4-(2-pyrrolidin-1-ylethoxy)phenyl]pyrimidine-2,4-diamine;4-N-(3,4-dichlorophenyl)-5-methyl-2-N-[4-(2-pyrrolidin-1-ylethoxy)phenyl]pyrimidine-2,4-diamine;4-N-[3-(dimethylamino)phenyl]-5-methyl-2-N-[4-(2-pyrrolidin-1-ylethoxy)phenyl]pyrimidine-2,4-diamine;1-[3-[[5-methyl-2-[4-(2-pyrrolidin-1-ylethoxy)anilino]pyrimidin-4-yl]amino]phenyl]propan-1-one
CID 158802994
7-pentan-3-yl-N-[3-(2-pyrrolidin-1-ylethoxy)phenyl]-5,6-dihydropyrrolo[2,3-d]pyrimidin-2-amine
CID 58015965
4-(2,4-dichloro-5-methoxyanilino)-6-methoxy-7-[4-(4-methylpiperazin-1-yl)but-1-enyl]quinoline-3-carbonitrile
CID 68921431

Frequently Asked Questions

What is the IUPAC name of 4-(2,4-dichloro-5-methoxyanilino)-2-[3-(2-pyrrolidin-1-ylethoxy)anilino]pyrimidine-5-carbonitrile?
The IUPAC name of 4-(2,4-dichloro-5-methoxyanilino)-2-[3-(2-pyrrolidin-1-ylethoxy)anilino]pyrimidine-5-carbonitrile (CID 16722625) is 4-(2,4-dichloro-5-methoxyanilino)-2-[3-(2-pyrrolidin-1-ylethoxy)anilino]pyrimidine-5-carbonitrile.
What is the SMILES notation for 4-(2,4-dichloro-5-methoxyanilino)-2-[3-(2-pyrrolidin-1-ylethoxy)anilino]pyrimidine-5-carbonitrile?
The canonical SMILES for 4-(2,4-dichloro-5-methoxyanilino)-2-[3-(2-pyrrolidin-1-ylethoxy)anilino]pyrimidine-5-carbonitrile is COc1cc(Nc2nc(Nc3cccc(OCCN4CCCC4)c3)ncc2C#N)c(Cl)cc1Cl.
What is the InChIKey of 4-(2,4-dichloro-5-methoxyanilino)-2-[3-(2-pyrrolidin-1-ylethoxy)anilino]pyrimidine-5-carbonitrile?
The InChIKey is PGXAYGZAIAUNJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24Cl2N6O2/c1-33-22-13-21(19(25)12-20(22)26)30-23-16(14-27)15-28-24(31-23)29-17-5-4-6-18(11-17)34-10-9-32-7-2-3-8-32/h4-6,11-13,15H,2-3,7-10H2,1H3,(H2,28,29,30,31).
What are the key properties of 4-(2,4-dichloro-5-methoxyanilino)-2-[3-(2-pyrrolidin-1-ylethoxy)anilino]pyrimidine-5-carbonitrile?
4-(2,4-dichloro-5-methoxyanilino)-2-[3-(2-pyrrolidin-1-ylethoxy)anilino]pyrimidine-5-carbonitrile has a molecular weight of 499.40 g/mol, XLogP of 5.63, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,4-dichloro-5-methoxyanilino)-2-[3-(2-pyrrolidin-1-ylethoxy)anilino]pyrimidine-5-carbonitrile is sourced from PubChem (CID 16722625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).