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

C27H32F3N9O2S — CID 137399880

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

N-[2-[2-(dimethylamino)ethyl-methylamino]-5-[[4-[3-(dimethylamino)-5-(trifluoromethyl)thieno[3,2-d]pyrazol-1-yl]pyrimidin-2-yl]amino]-4-methoxyphenyl]prop-2-enamide (PubChem CID 137399880) has the molecular formula C27H32F3N9O2S and a molecular weight of 603.68 g/mol. Its IUPAC name is N-[2-[2-(dimethylamino)ethyl-methylamino]-5-[[4-[3-(dimethylamino)-5-(trifluoromethyl)thieno[3,2-d]pyrazol-1-yl]pyrimidin-2-yl]amino]-4-methoxyphenyl]prop-2-enamide.

Molecular Properties

• Compound Name: N-[2-[2-(dimethylamino)ethyl-methylamino]-5-[[4-[3-(dimethylamino)-5-(trifluoromethyl)thieno[3,2-d]pyrazol-1-yl]pyrimidin-2-yl]amino]-4-methoxyphenyl]prop-2-enamide
• PubChem CID: 137399880
• Molecular Formula: C27H32F3N9O2S
• Molecular Weight: 603.68 g/mol
• Exact Mass: 603.24
• IUPAC Name: N-[2-[2-(dimethylamino)ethyl-methylamino]-5-[[4-[3-(dimethylamino)-5-(trifluoromethyl)thieno[3,2-d]pyrazol-1-yl]pyrimidin-2-yl]amino]-4-methoxyphenyl]prop-2-enamide
• SMILES: C=CC(=O)Nc1cc(Nc2nccc(-n3nc(N(C)C)c4cc(C(F)(F)F)sc43)n2)c(OC)cc1N(C)CCN(C)C
• InChI: InChI=1S/C27H32F3N9O2S/c1-8-23(40)32-17-14-18(20(41-7)15-19(17)38(6)12-11-36(2)3)33-26-31-10-9-22(34-26)39-25-16(24(35-39)37(4)5)13-21(42-25)27(28,29)30/h8-10,13-15H,1,11-12H2,2-7H3,(H,32,40)(H,31,33,34)
• InChIKey: XMGKSKAZURGKJS-UHFFFAOYSA-N
• XLogP: 4.84
• TPSA: 103.68 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 11
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	603.68
LogP ≤ 5	4.84
H-Bond Donors ≤ 5	2
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]-5-[[4-[3-(dimethylamino)-5-(trifluoromethyl)thieno[3,2-d]pyrazol-1-yl]pyrimidin-2-yl]amino]-4-methoxyphenyl]prop-2-enamide?

The IUPAC name of N-[2-[2-(dimethylamino)ethyl-methylamino]-5-[[4-[3-(dimethylamino)-5-(trifluoromethyl)thieno[3,2-d]pyrazol-1-yl]pyrimidin-2-yl]amino]-4-methoxyphenyl]prop-2-enamide (CID 137399880) is N-[2-[2-(dimethylamino)ethyl-methylamino]-5-[[4-[3-(dimethylamino)-5-(trifluoromethyl)thieno[3,2-d]pyrazol-1-yl]pyrimidin-2-yl]amino]-4-methoxyphenyl]prop-2-enamide.

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

The canonical SMILES for N-[2-[2-(dimethylamino)ethyl-methylamino]-5-[[4-[3-(dimethylamino)-5-(trifluoromethyl)thieno[3,2-d]pyrazol-1-yl]pyrimidin-2-yl]amino]-4-methoxyphenyl]prop-2-enamide is C=CC(=O)Nc1cc(Nc2nccc(-n3nc(N(C)C)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]-5-[[4-[3-(dimethylamino)-5-(trifluoromethyl)thieno[3,2-d]pyrazol-1-yl]pyrimidin-2-yl]amino]-4-methoxyphenyl]prop-2-enamide?

The InChIKey is XMGKSKAZURGKJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H32F3N9O2S/c1-8-23(40)32-17-14-18(20(41-7)15-19(17)38(6)12-11-36(2)3)33-26-31-10-9-22(34-26)39-25-16(24(35-39)37(4)5)13-21(42-25)27(28,29)30/h8-10,13-15H,1,11-12H2,2-7H3,(H,32,40)(H,31,33,34).

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

N-[2-[2-(dimethylamino)ethyl-methylamino]-5-[[4-[3-(dimethylamino)-5-(trifluoromethyl)thieno[3,2-d]pyrazol-1-yl]pyrimidin-2-yl]amino]-4-methoxyphenyl]prop-2-enamide has a molecular weight of 603.68 g/mol, XLogP of 4.84, 11 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[2-(dimethylamino)ethyl-methylamino]-5-[[4-[3-(dimethylamino)-5-(trifluoromethyl)thieno[3,2-d]pyrazol-1-yl]pyrimidin-2-yl]amino]-4-methoxyphenyl]prop-2-enamide is sourced from PubChem (CID 137399880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).