3-[[6-amino-3,5-dicyano-4-(4-propan-2-ylphenyl)-2-pyridinyl]sulfanyl]-N-(5-chloro-2,4-dimethoxyphenyl)propanamide

C27H26ClN5O3S — CID 23861472

IUPAC3-[[6-amino-3,5-dicyano-4-(4-propan-2-ylphenyl)-2-pyridinyl]sulfanyl]-N-(5-chloro-2,4-dimethoxyphenyl)propanamide
SMILESCOc1cc(OC)c(NC(=O)CCSc2nc(N)c(C#N)c(-c3ccc(C(C)C)cc3)c2C#N)cc1Cl
InChIInChI=1S/C27H26ClN5O3S/c1-15(2)16-5-7-17(8-6-16)25-18(13-29)26(31)33-27(19(25)14-30)37-10-9-24(34)32-21-11-20(28)22(35-3)12-23(21)36-4/h5-8,11-12,15H,9-10H2,1-4H3,(H2,31,33)(H,32,34)
InChIKeyBPYMLAQFZGMQTI-UHFFFAOYSA-N
MW536.06 g/mol
LogP5.99
Rot. Bonds9

About 3-[[6-amino-3,5-dicyano-4-(4-propan-2-ylphenyl)-2-pyridinyl]sulfanyl]-N-(5-chloro-2,4-dimethoxyphenyl)propanamide

3-[[6-amino-3,5-dicyano-4-(4-propan-2-ylphenyl)-2-pyridinyl]sulfanyl]-N-(5-chloro-2,4-dimethoxyphenyl)propanamide (PubChem CID 23861472) has the molecular formula C27H26ClN5O3S and a molecular weight of 536.06 g/mol. Its IUPAC name is 3-[[6-amino-3,5-dicyano-4-(4-propan-2-ylphenyl)-2-pyridinyl]sulfanyl]-N-(5-chloro-2,4-dimethoxyphenyl)propanamide.

Molecular Properties

Compound Name3-[[6-amino-3,5-dicyano-4-(4-propan-2-ylphenyl)-2-pyridinyl]sulfanyl]-N-(5-chloro-2,4-dimethoxyphenyl)propanamide
PubChem CID23861472
Molecular FormulaC27H26ClN5O3S
Molecular Weight536.06 g/mol
Exact Mass535.14
IUPAC Name3-[[6-amino-3,5-dicyano-4-(4-propan-2-ylphenyl)-2-pyridinyl]sulfanyl]-N-(5-chloro-2,4-dimethoxyphenyl)propanamide
SMILESCOc1cc(OC)c(NC(=O)CCSc2nc(N)c(C#N)c(-c3ccc(C(C)C)cc3)c2C#N)cc1Cl
InChIInChI=1S/C27H26ClN5O3S/c1-15(2)16-5-7-17(8-6-16)25-18(13-29)26(31)33-27(19(25)14-30)37-10-9-24(34)32-21-11-20(28)22(35-3)12-23(21)36-4/h5-8,11-12,15H,9-10H2,1-4H3,(H2,31,33)(H,32,34)
InChIKeyBPYMLAQFZGMQTI-UHFFFAOYSA-N
XLogP5.99
TPSA134.05 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500536.06
LogP ≤ 55.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

3-[[6-amino-3,5-dicyano-4-(4-ethylphenyl)-2-pyridinyl]sulfanyl]-N-(5-chloro-2,4-dimethoxyphenyl)propanamide
CID 23833063
3-[[6-amino-3,5-dicyano-4-(4-propan-2-ylphenyl)-2-pyridinyl]sulfanyl]-N-(2,4-dichlorophenyl)propanamide
CID 23917237
3-[[6-amino-3,5-dicyano-4-(4-propan-2-ylphenyl)-2-pyridinyl]sulfanyl]-N-(3-chloro-2-methylphenyl)propanamide
CID 23804224
3-[[6-amino-3,5-dicyano-4-(4-ethylphenyl)-2-pyridinyl]sulfanyl]-N-(4-chloro-2-methoxy-5-methylphenyl)propanamide
CID 23889273
3-[[6-amino-3,5-dicyano-4-(4-propan-2-ylphenyl)-2-pyridinyl]sulfanyl]-N-(2,6-dimethylphenyl)propanamide
CID 23833072
N-(5-chloro-2,4-dimethoxyphenyl)-3-[[3-cyano-4-(4-methoxyphenyl)-6-phenyl-2-pyridinyl]sulfanyl]propanamide
CID 23917269
N-(5-chloro-2,4-dimethoxyphenyl)-3-[[3-cyano-4-(4-methylphenyl)-6-phenyl-2-pyridinyl]sulfanyl]propanamide
CID 23775195
3-[[6-amino-3,5-dicyano-4-(4-methylphenyl)-2-pyridinyl]sulfanyl]-N-(3,4-dichlorophenyl)propanamide
CID 23861441
3-[[6-amino-3,5-dicyano-4-(4-methylphenyl)-2-pyridinyl]sulfanyl]-N-(4-chlorophenyl)propanamide
CID 23945166
3-[[6-amino-3,5-dicyano-4-(4-ethylphenyl)-2-pyridinyl]sulfanyl]-N-(3-methoxyphenyl)propanamide
CID 23804269
3-[[6-amino-3,5-dicyano-4-(4-methylphenyl)-2-pyridinyl]sulfanyl]-N-(3-methylphenyl)propanamide
CID 23945196
N-(5-chloro-2,4-dimethoxyphenyl)-3-[[3-cyano-4-(2,5-dimethoxyphenyl)-6-phenyl-2-pyridinyl]sulfanyl]propanamide
CID 23861471

Frequently Asked Questions

What is the IUPAC name of 3-[[6-amino-3,5-dicyano-4-(4-propan-2-ylphenyl)-2-pyridinyl]sulfanyl]-N-(5-chloro-2,4-dimethoxyphenyl)propanamide?
The IUPAC name of 3-[[6-amino-3,5-dicyano-4-(4-propan-2-ylphenyl)-2-pyridinyl]sulfanyl]-N-(5-chloro-2,4-dimethoxyphenyl)propanamide (CID 23861472) is 3-[[6-amino-3,5-dicyano-4-(4-propan-2-ylphenyl)-2-pyridinyl]sulfanyl]-N-(5-chloro-2,4-dimethoxyphenyl)propanamide.
What is the SMILES notation for 3-[[6-amino-3,5-dicyano-4-(4-propan-2-ylphenyl)-2-pyridinyl]sulfanyl]-N-(5-chloro-2,4-dimethoxyphenyl)propanamide?
The canonical SMILES for 3-[[6-amino-3,5-dicyano-4-(4-propan-2-ylphenyl)-2-pyridinyl]sulfanyl]-N-(5-chloro-2,4-dimethoxyphenyl)propanamide is COc1cc(OC)c(NC(=O)CCSc2nc(N)c(C#N)c(-c3ccc(C(C)C)cc3)c2C#N)cc1Cl.
What is the InChIKey of 3-[[6-amino-3,5-dicyano-4-(4-propan-2-ylphenyl)-2-pyridinyl]sulfanyl]-N-(5-chloro-2,4-dimethoxyphenyl)propanamide?
The InChIKey is BPYMLAQFZGMQTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26ClN5O3S/c1-15(2)16-5-7-17(8-6-16)25-18(13-29)26(31)33-27(19(25)14-30)37-10-9-24(34)32-21-11-20(28)22(35-3)12-23(21)36-4/h5-8,11-12,15H,9-10H2,1-4H3,(H2,31,33)(H,32,34).
What are the key properties of 3-[[6-amino-3,5-dicyano-4-(4-propan-2-ylphenyl)-2-pyridinyl]sulfanyl]-N-(5-chloro-2,4-dimethoxyphenyl)propanamide?
3-[[6-amino-3,5-dicyano-4-(4-propan-2-ylphenyl)-2-pyridinyl]sulfanyl]-N-(5-chloro-2,4-dimethoxyphenyl)propanamide has a molecular weight of 536.06 g/mol, XLogP of 5.99, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[6-amino-3,5-dicyano-4-(4-propan-2-ylphenyl)-2-pyridinyl]sulfanyl]-N-(5-chloro-2,4-dimethoxyphenyl)propanamide is sourced from PubChem (CID 23861472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).