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

C26H30F3N9O2S — CID 137399465

About N-[2-[2-(dimethylamino)ethyl-methylamino]-4-methoxy-5-[[4-[3-(methylamino)-5-(trifluoromethyl)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)-5-(trifluoromethyl)thieno[3,2-d]pyrazol-1-yl]pyrimidin-2-yl]amino]phenyl]prop-2-enamide (PubChem CID 137399465) has the molecular formula C26H30F3N9O2S and a molecular weight of 589.65 g/mol. Its IUPAC name is N-[2-[2-(dimethylamino)ethyl-methylamino]-4-methoxy-5-[[4-[3-(methylamino)-5-(trifluoromethyl)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)-5-(trifluoromethyl)thieno[3,2-d]pyrazol-1-yl]pyrimidin-2-yl]amino]phenyl]prop-2-enamide
• PubChem CID: 137399465
• Molecular Formula: C26H30F3N9O2S
• Molecular Weight: 589.65 g/mol
• Exact Mass: 589.22
• IUPAC Name: N-[2-[2-(dimethylamino)ethyl-methylamino]-4-methoxy-5-[[4-[3-(methylamino)-5-(trifluoromethyl)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(F)(F)F)sc43)n2)c(OC)cc1N(C)CCN(C)C
• InChI: InChI=1S/C26H30F3N9O2S/c1-7-22(39)32-16-13-17(19(40-6)14-18(16)37(5)11-10-36(3)4)33-25-31-9-8-21(34-25)38-24-15(23(30-2)35-38)12-20(41-24)26(27,28)29/h7-9,12-14H,1,10-11H2,2-6H3,(H,30,35)(H,32,39)(H,31,33,34)
• InChIKey: FKAMVFXJNNREFQ-UHFFFAOYSA-N
• XLogP: 4.81
• TPSA: 112.47 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 11
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	589.65
LogP ≤ 5	4.81
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)-5-(trifluoromethyl)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)-5-(trifluoromethyl)thieno[3,2-d]pyrazol-1-yl]pyrimidin-2-yl]amino]phenyl]prop-2-enamide (CID 137399465) is N-[2-[2-(dimethylamino)ethyl-methylamino]-4-methoxy-5-[[4-[3-(methylamino)-5-(trifluoromethyl)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)-5-(trifluoromethyl)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)-5-(trifluoromethyl)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(F)(F)F)sc43)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)-5-(trifluoromethyl)thieno[3,2-d]pyrazol-1-yl]pyrimidin-2-yl]amino]phenyl]prop-2-enamide?

The InChIKey is FKAMVFXJNNREFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30F3N9O2S/c1-7-22(39)32-16-13-17(19(40-6)14-18(16)37(5)11-10-36(3)4)33-25-31-9-8-21(34-25)38-24-15(23(30-2)35-38)12-20(41-24)26(27,28)29/h7-9,12-14H,1,10-11H2,2-6H3,(H,30,35)(H,32,39)(H,31,33,34).

What are the key properties of N-[2-[2-(dimethylamino)ethyl-methylamino]-4-methoxy-5-[[4-[3-(methylamino)-5-(trifluoromethyl)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)-5-(trifluoromethyl)thieno[3,2-d]pyrazol-1-yl]pyrimidin-2-yl]amino]phenyl]prop-2-enamide has a molecular weight of 589.65 g/mol, XLogP of 4.81, 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)-5-(trifluoromethyl)thieno[3,2-d]pyrazol-1-yl]pyrimidin-2-yl]amino]phenyl]prop-2-enamide is sourced from PubChem (CID 137399465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).