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

C28H37N9O2S — CID 137399774

About N-[2-[2-(dimethylamino)ethyl-methylamino]-5-[[4-[3-(dimethylamino)-5-ethylthieno[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-ethylthieno[3,2-d]pyrazol-1-yl]pyrimidin-2-yl]amino]-4-methoxyphenyl]prop-2-enamide (PubChem CID 137399774) has the molecular formula C28H37N9O2S and a molecular weight of 563.73 g/mol. Its IUPAC name is N-[2-[2-(dimethylamino)ethyl-methylamino]-5-[[4-[3-(dimethylamino)-5-ethylthieno[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-ethylthieno[3,2-d]pyrazol-1-yl]pyrimidin-2-yl]amino]-4-methoxyphenyl]prop-2-enamide
• PubChem CID: 137399774
• Molecular Formula: C28H37N9O2S
• Molecular Weight: 563.73 g/mol
• Exact Mass: 563.28
• IUPAC Name: N-[2-[2-(dimethylamino)ethyl-methylamino]-5-[[4-[3-(dimethylamino)-5-ethylthieno[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(CC)sc43)n2)c(OC)cc1N(C)CCN(C)C
• InChI: InChI=1S/C28H37N9O2S/c1-9-18-15-19-26(35(5)6)33-37(27(19)40-18)24-11-12-29-28(32-24)31-21-16-20(30-25(38)10-2)22(17-23(21)39-8)36(7)14-13-34(3)4/h10-12,15-17H,2,9,13-14H2,1,3-8H3,(H,30,38)(H,29,31,32)
• InChIKey: KDTIPUOMAYUGLE-UHFFFAOYSA-N
• XLogP: 4.38
• TPSA: 103.68 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 12
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	563.73
LogP ≤ 5	4.38
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-ethylthieno[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-ethylthieno[3,2-d]pyrazol-1-yl]pyrimidin-2-yl]amino]-4-methoxyphenyl]prop-2-enamide (CID 137399774) is N-[2-[2-(dimethylamino)ethyl-methylamino]-5-[[4-[3-(dimethylamino)-5-ethylthieno[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-ethylthieno[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-ethylthieno[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(CC)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-ethylthieno[3,2-d]pyrazol-1-yl]pyrimidin-2-yl]amino]-4-methoxyphenyl]prop-2-enamide?

The InChIKey is KDTIPUOMAYUGLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H37N9O2S/c1-9-18-15-19-26(35(5)6)33-37(27(19)40-18)24-11-12-29-28(32-24)31-21-16-20(30-25(38)10-2)22(17-23(21)39-8)36(7)14-13-34(3)4/h10-12,15-17H,2,9,13-14H2,1,3-8H3,(H,30,38)(H,29,31,32).

What are the key properties of N-[2-[2-(dimethylamino)ethyl-methylamino]-5-[[4-[3-(dimethylamino)-5-ethylthieno[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-ethylthieno[3,2-d]pyrazol-1-yl]pyrimidin-2-yl]amino]-4-methoxyphenyl]prop-2-enamide has a molecular weight of 563.73 g/mol, XLogP of 4.38, 12 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-ethylthieno[3,2-d]pyrazol-1-yl]pyrimidin-2-yl]amino]-4-methoxyphenyl]prop-2-enamide is sourced from PubChem (CID 137399774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).