N-[2-[2-(dimethylamino)ethyl-methylamino]-4-methoxy-5-[[4-[5-methyl-3-(methylamino)thieno[3,2-d]pyrazol-1-yl]pyrimidin-2-yl]amino]phenyl]prop-2-enamide

C26H33N9O2S — CID 137399464

About N-[2-[2-(dimethylamino)ethyl-methylamino]-4-methoxy-5-[[4-[5-methyl-3-(methylamino)thieno[3,2-d]pyrazol-1-yl]pyrimidin-2-yl]amino]phenyl]prop-2-enamide

N-[2-[2-(dimethylamino)ethyl-methylamino]-4-methoxy-5-[[4-[5-methyl-3-(methylamino)thieno[3,2-d]pyrazol-1-yl]pyrimidin-2-yl]amino]phenyl]prop-2-enamide (PubChem CID 137399464) has the molecular formula C26H33N9O2S and a molecular weight of 535.68 g/mol. Its IUPAC name is N-[2-[2-(dimethylamino)ethyl-methylamino]-4-methoxy-5-[[4-[5-methyl-3-(methylamino)thieno[3,2-d]pyrazol-1-yl]pyrimidin-2-yl]amino]phenyl]prop-2-enamide.

Molecular Properties

• Compound Name: N-[2-[2-(dimethylamino)ethyl-methylamino]-4-methoxy-5-[[4-[5-methyl-3-(methylamino)thieno[3,2-d]pyrazol-1-yl]pyrimidin-2-yl]amino]phenyl]prop-2-enamide
• PubChem CID: 137399464
• Molecular Formula: C26H33N9O2S
• Molecular Weight: 535.68 g/mol
• Exact Mass: 535.25
• IUPAC Name: N-[2-[2-(dimethylamino)ethyl-methylamino]-4-methoxy-5-[[4-[5-methyl-3-(methylamino)thieno[3,2-d]pyrazol-1-yl]pyrimidin-2-yl]amino]phenyl]prop-2-enamide
• SMILES: C=CC(=O)Nc1cc(Nc2nccc(-n3nc(NC)c4cc(C)sc43)n2)c(OC)cc1N(C)CCN(C)C
• InChI: InChI=1S/C26H33N9O2S/c1-8-23(36)29-18-14-19(21(37-7)15-20(18)34(6)12-11-33(4)5)30-26-28-10-9-22(31-26)35-25-17(13-16(2)38-25)24(27-3)32-35/h8-10,13-15H,1,11-12H2,2-7H3,(H,27,32)(H,29,36)(H,28,30,31)
• InChIKey: ZGSWTAHQDDAQGB-UHFFFAOYSA-N
• XLogP: 4.10
• TPSA: 112.47 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 11
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	535.68
LogP ≤ 5	4.10
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[2-[2-(dimethylamino)ethyl-methylamino]-4-methoxy-5-[[4-[5-methyl-3-(methylamino)thieno[3,2-d]pyrazol-1-yl]pyrimidin-2-yl]amino]phenyl]prop-2-enamide?

The IUPAC name of N-[2-[2-(dimethylamino)ethyl-methylamino]-4-methoxy-5-[[4-[5-methyl-3-(methylamino)thieno[3,2-d]pyrazol-1-yl]pyrimidin-2-yl]amino]phenyl]prop-2-enamide (CID 137399464) is N-[2-[2-(dimethylamino)ethyl-methylamino]-4-methoxy-5-[[4-[5-methyl-3-(methylamino)thieno[3,2-d]pyrazol-1-yl]pyrimidin-2-yl]amino]phenyl]prop-2-enamide.

What is the SMILES notation for N-[2-[2-(dimethylamino)ethyl-methylamino]-4-methoxy-5-[[4-[5-methyl-3-(methylamino)thieno[3,2-d]pyrazol-1-yl]pyrimidin-2-yl]amino]phenyl]prop-2-enamide?

The canonical SMILES for N-[2-[2-(dimethylamino)ethyl-methylamino]-4-methoxy-5-[[4-[5-methyl-3-(methylamino)thieno[3,2-d]pyrazol-1-yl]pyrimidin-2-yl]amino]phenyl]prop-2-enamide is C=CC(=O)Nc1cc(Nc2nccc(-n3nc(NC)c4cc(C)sc43)n2)c(OC)cc1N(C)CCN(C)C.

What is the InChIKey of N-[2-[2-(dimethylamino)ethyl-methylamino]-4-methoxy-5-[[4-[5-methyl-3-(methylamino)thieno[3,2-d]pyrazol-1-yl]pyrimidin-2-yl]amino]phenyl]prop-2-enamide?

The InChIKey is ZGSWTAHQDDAQGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H33N9O2S/c1-8-23(36)29-18-14-19(21(37-7)15-20(18)34(6)12-11-33(4)5)30-26-28-10-9-22(31-26)35-25-17(13-16(2)38-25)24(27-3)32-35/h8-10,13-15H,1,11-12H2,2-7H3,(H,27,32)(H,29,36)(H,28,30,31).

What are the key properties of N-[2-[2-(dimethylamino)ethyl-methylamino]-4-methoxy-5-[[4-[5-methyl-3-(methylamino)thieno[3,2-d]pyrazol-1-yl]pyrimidin-2-yl]amino]phenyl]prop-2-enamide?

N-[2-[2-(dimethylamino)ethyl-methylamino]-4-methoxy-5-[[4-[5-methyl-3-(methylamino)thieno[3,2-d]pyrazol-1-yl]pyrimidin-2-yl]amino]phenyl]prop-2-enamide has a molecular weight of 535.68 g/mol, XLogP of 4.10, 11 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[2-(dimethylamino)ethyl-methylamino]-4-methoxy-5-[[4-[5-methyl-3-(methylamino)thieno[3,2-d]pyrazol-1-yl]pyrimidin-2-yl]amino]phenyl]prop-2-enamide is sourced from PubChem (CID 137399464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).