N-[5-[[4-[5-(3,4-dimethoxyphenyl)-1,3,4-thiadiazol-2-yl]pyrimidin-2-yl]amino]-2-[2-(dimethylamino)ethyl-methylamino]-4-methoxyphenyl]prop-2-enamide

C29H34N8O4S — CID 178173025

About N-[5-[[4-[5-(3,4-dimethoxyphenyl)-1,3,4-thiadiazol-2-yl]pyrimidin-2-yl]amino]-2-[2-(dimethylamino)ethyl-methylamino]-4-methoxyphenyl]prop-2-enamide

N-[5-[[4-[5-(3,4-dimethoxyphenyl)-1,3,4-thiadiazol-2-yl]pyrimidin-2-yl]amino]-2-[2-(dimethylamino)ethyl-methylamino]-4-methoxyphenyl]prop-2-enamide (PubChem CID 178173025) has the molecular formula C29H34N8O4S and a molecular weight of 590.71 g/mol. Its IUPAC name is N-[5-[[4-[5-(3,4-dimethoxyphenyl)-1,3,4-thiadiazol-2-yl]pyrimidin-2-yl]amino]-2-[2-(dimethylamino)ethyl-methylamino]-4-methoxyphenyl]prop-2-enamide.

Molecular Properties

• Compound Name: N-[5-[[4-[5-(3,4-dimethoxyphenyl)-1,3,4-thiadiazol-2-yl]pyrimidin-2-yl]amino]-2-[2-(dimethylamino)ethyl-methylamino]-4-methoxyphenyl]prop-2-enamide
• PubChem CID: 178173025
• Molecular Formula: C29H34N8O4S
• Molecular Weight: 590.71 g/mol
• Exact Mass: 590.24
• IUPAC Name: N-[5-[[4-[5-(3,4-dimethoxyphenyl)-1,3,4-thiadiazol-2-yl]pyrimidin-2-yl]amino]-2-[2-(dimethylamino)ethyl-methylamino]-4-methoxyphenyl]prop-2-enamide
• SMILES: C=CC(=O)Nc1cc(Nc2nccc(-c3nnc(-c4ccc(OC)c(OC)c4)s3)n2)c(OC)cc1N(C)CCN(C)C
• InChI: InChI=1S/C29H34N8O4S/c1-8-26(38)31-20-16-21(24(40-6)17-22(20)37(4)14-13-36(2)3)33-29-30-12-11-19(32-29)28-35-34-27(42-28)18-9-10-23(39-5)25(15-18)41-7/h8-12,15-17H,1,13-14H2,2-7H3,(H,31,38)(H,30,32,33)
• InChIKey: UMQGAUSEFACDOM-UHFFFAOYSA-N
• XLogP: 4.55
• TPSA: 126.86 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 12
• Rotatable Bonds: 13
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	590.71
LogP ≤ 5	4.55
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[5-[[4-[5-(3,4-dimethoxyphenyl)-1,3,4-thiadiazol-2-yl]pyrimidin-2-yl]amino]-2-[2-(dimethylamino)ethyl-methylamino]-4-methoxyphenyl]prop-2-enamide?

The IUPAC name of N-[5-[[4-[5-(3,4-dimethoxyphenyl)-1,3,4-thiadiazol-2-yl]pyrimidin-2-yl]amino]-2-[2-(dimethylamino)ethyl-methylamino]-4-methoxyphenyl]prop-2-enamide (CID 178173025) is N-[5-[[4-[5-(3,4-dimethoxyphenyl)-1,3,4-thiadiazol-2-yl]pyrimidin-2-yl]amino]-2-[2-(dimethylamino)ethyl-methylamino]-4-methoxyphenyl]prop-2-enamide.

What is the SMILES notation for N-[5-[[4-[5-(3,4-dimethoxyphenyl)-1,3,4-thiadiazol-2-yl]pyrimidin-2-yl]amino]-2-[2-(dimethylamino)ethyl-methylamino]-4-methoxyphenyl]prop-2-enamide?

The canonical SMILES for N-[5-[[4-[5-(3,4-dimethoxyphenyl)-1,3,4-thiadiazol-2-yl]pyrimidin-2-yl]amino]-2-[2-(dimethylamino)ethyl-methylamino]-4-methoxyphenyl]prop-2-enamide is C=CC(=O)Nc1cc(Nc2nccc(-c3nnc(-c4ccc(OC)c(OC)c4)s3)n2)c(OC)cc1N(C)CCN(C)C.

What is the InChIKey of N-[5-[[4-[5-(3,4-dimethoxyphenyl)-1,3,4-thiadiazol-2-yl]pyrimidin-2-yl]amino]-2-[2-(dimethylamino)ethyl-methylamino]-4-methoxyphenyl]prop-2-enamide?

The InChIKey is UMQGAUSEFACDOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H34N8O4S/c1-8-26(38)31-20-16-21(24(40-6)17-22(20)37(4)14-13-36(2)3)33-29-30-12-11-19(32-29)28-35-34-27(42-28)18-9-10-23(39-5)25(15-18)41-7/h8-12,15-17H,1,13-14H2,2-7H3,(H,31,38)(H,30,32,33).

What are the key properties of N-[5-[[4-[5-(3,4-dimethoxyphenyl)-1,3,4-thiadiazol-2-yl]pyrimidin-2-yl]amino]-2-[2-(dimethylamino)ethyl-methylamino]-4-methoxyphenyl]prop-2-enamide?

N-[5-[[4-[5-(3,4-dimethoxyphenyl)-1,3,4-thiadiazol-2-yl]pyrimidin-2-yl]amino]-2-[2-(dimethylamino)ethyl-methylamino]-4-methoxyphenyl]prop-2-enamide has a molecular weight of 590.71 g/mol, XLogP of 4.55, 13 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for N-[5-[[4-[5-(3,4-dimethoxyphenyl)-1,3,4-thiadiazol-2-yl]pyrimidin-2-yl]amino]-2-[2-(dimethylamino)ethyl-methylamino]-4-methoxyphenyl]prop-2-enamide is sourced from PubChem (CID 178173025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).