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

C25H31N9O2S — CID 137380723

About N-[2-[2-(dimethylamino)ethyl-methylamino]-4-methoxy-5-[[4-[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-[3-(methylamino)thieno[3,2-d]pyrazol-1-yl]pyrimidin-2-yl]amino]phenyl]prop-2-enamide (PubChem CID 137380723) has the molecular formula C25H31N9O2S and a molecular weight of 521.65 g/mol. Its IUPAC name is N-[2-[2-(dimethylamino)ethyl-methylamino]-4-methoxy-5-[[4-[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-[3-(methylamino)thieno[3,2-d]pyrazol-1-yl]pyrimidin-2-yl]amino]phenyl]prop-2-enamide
• PubChem CID: 137380723
• Molecular Formula: C25H31N9O2S
• Molecular Weight: 521.65 g/mol
• Exact Mass: 521.23
• IUPAC Name: N-[2-[2-(dimethylamino)ethyl-methylamino]-4-methoxy-5-[[4-[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)c4ccsc43)n2)c(OC)cc1N(C)CCN(C)C
• InChI: InChI=1S/C25H31N9O2S/c1-7-22(35)28-17-14-18(20(36-6)15-19(17)33(5)12-11-32(3)4)29-25-27-10-8-21(30-25)34-24-16(9-13-37-24)23(26-2)31-34/h7-10,13-15H,1,11-12H2,2-6H3,(H,26,31)(H,28,35)(H,27,29,30)
• InChIKey: BQSNQPUMMRUCBI-UHFFFAOYSA-N
• XLogP: 3.79
• TPSA: 112.47 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 11
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	521.65
LogP ≤ 5	3.79
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-[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-[3-(methylamino)thieno[3,2-d]pyrazol-1-yl]pyrimidin-2-yl]amino]phenyl]prop-2-enamide (CID 137380723) is N-[2-[2-(dimethylamino)ethyl-methylamino]-4-methoxy-5-[[4-[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-[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-[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)c4ccsc43)n2)c(OC)cc1N(C)CCN(C)C.

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

The InChIKey is BQSNQPUMMRUCBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31N9O2S/c1-7-22(35)28-17-14-18(20(36-6)15-19(17)33(5)12-11-32(3)4)29-25-27-10-8-21(30-25)34-24-16(9-13-37-24)23(26-2)31-34/h7-10,13-15H,1,11-12H2,2-6H3,(H,26,31)(H,28,35)(H,27,29,30).

What are the key properties of N-[2-[2-(dimethylamino)ethyl-methylamino]-4-methoxy-5-[[4-[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-[3-(methylamino)thieno[3,2-d]pyrazol-1-yl]pyrimidin-2-yl]amino]phenyl]prop-2-enamide has a molecular weight of 521.65 g/mol, XLogP of 3.79, 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-[3-(methylamino)thieno[3,2-d]pyrazol-1-yl]pyrimidin-2-yl]amino]phenyl]prop-2-enamide is sourced from PubChem (CID 137380723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).