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

C27H35N9O2S — CID 137399466

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

N-[2-[2-(dimethylamino)ethyl-methylamino]-5-[[4-[5-ethyl-3-(methylamino)thieno[3,2-d]pyrazol-1-yl]pyrimidin-2-yl]amino]-4-methoxyphenyl]prop-2-enamide (PubChem CID 137399466) has the molecular formula C27H35N9O2S and a molecular weight of 549.71 g/mol. Its IUPAC name is N-[2-[2-(dimethylamino)ethyl-methylamino]-5-[[4-[5-ethyl-3-(methylamino)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-[5-ethyl-3-(methylamino)thieno[3,2-d]pyrazol-1-yl]pyrimidin-2-yl]amino]-4-methoxyphenyl]prop-2-enamide
• PubChem CID: 137399466
• Molecular Formula: C27H35N9O2S
• Molecular Weight: 549.71 g/mol
• Exact Mass: 549.26
• IUPAC Name: N-[2-[2-(dimethylamino)ethyl-methylamino]-5-[[4-[5-ethyl-3-(methylamino)thieno[3,2-d]pyrazol-1-yl]pyrimidin-2-yl]amino]-4-methoxyphenyl]prop-2-enamide
• SMILES: C=CC(=O)Nc1cc(Nc2nccc(-n3nc(NC)c4cc(CC)sc43)n2)c(OC)cc1N(C)CCN(C)C
• InChI: InChI=1S/C27H35N9O2S/c1-8-17-14-18-25(28-3)33-36(26(18)39-17)23-10-11-29-27(32-23)31-20-15-19(30-24(37)9-2)21(16-22(20)38-7)35(6)13-12-34(4)5/h9-11,14-16H,2,8,12-13H2,1,3-7H3,(H,28,33)(H,30,37)(H,29,31,32)
• InChIKey: FRNCWCSNDVUUQI-UHFFFAOYSA-N
• XLogP: 4.36
• TPSA: 112.47 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 12
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	549.71
LogP ≤ 5	4.36
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]-5-[[4-[5-ethyl-3-(methylamino)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-[5-ethyl-3-(methylamino)thieno[3,2-d]pyrazol-1-yl]pyrimidin-2-yl]amino]-4-methoxyphenyl]prop-2-enamide (CID 137399466) is N-[2-[2-(dimethylamino)ethyl-methylamino]-5-[[4-[5-ethyl-3-(methylamino)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-[5-ethyl-3-(methylamino)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-[5-ethyl-3-(methylamino)thieno[3,2-d]pyrazol-1-yl]pyrimidin-2-yl]amino]-4-methoxyphenyl]prop-2-enamide is C=CC(=O)Nc1cc(Nc2nccc(-n3nc(NC)c4cc(CC)sc43)n2)c(OC)cc1N(C)CCN(C)C.

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

The InChIKey is FRNCWCSNDVUUQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H35N9O2S/c1-8-17-14-18-25(28-3)33-36(26(18)39-17)23-10-11-29-27(32-23)31-20-15-19(30-24(37)9-2)21(16-22(20)38-7)35(6)13-12-34(4)5/h9-11,14-16H,2,8,12-13H2,1,3-7H3,(H,28,33)(H,30,37)(H,29,31,32).

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

N-[2-[2-(dimethylamino)ethyl-methylamino]-5-[[4-[5-ethyl-3-(methylamino)thieno[3,2-d]pyrazol-1-yl]pyrimidin-2-yl]amino]-4-methoxyphenyl]prop-2-enamide has a molecular weight of 549.71 g/mol, XLogP of 4.36, 12 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]-5-[[4-[5-ethyl-3-(methylamino)thieno[3,2-d]pyrazol-1-yl]pyrimidin-2-yl]amino]-4-methoxyphenyl]prop-2-enamide is sourced from PubChem (CID 137399466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).