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

C26H33N9O2S — CID 137398947

About N-[2-[2-(dimethylamino)ethyl-methylamino]-5-[[4-[3-(dimethylamino)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)thieno[3,2-d]pyrazol-1-yl]pyrimidin-2-yl]amino]-4-methoxyphenyl]prop-2-enamide (PubChem CID 137398947) has the molecular formula C26H33N9O2S and a molecular weight of 535.68 g/mol. Its IUPAC name is N-[2-[2-(dimethylamino)ethyl-methylamino]-5-[[4-[3-(dimethylamino)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)thieno[3,2-d]pyrazol-1-yl]pyrimidin-2-yl]amino]-4-methoxyphenyl]prop-2-enamide
• PubChem CID: 137398947
• Molecular Formula: C26H33N9O2S
• Molecular Weight: 535.68 g/mol
• Exact Mass: 535.25
• IUPAC Name: N-[2-[2-(dimethylamino)ethyl-methylamino]-5-[[4-[3-(dimethylamino)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)c4ccsc43)n2)c(OC)cc1N(C)CCN(C)C
• InChI: InChI=1S/C26H33N9O2S/c1-8-23(36)28-18-15-19(21(37-7)16-20(18)34(6)13-12-32(2)3)29-26-27-11-9-22(30-26)35-25-17(10-14-38-25)24(31-35)33(4)5/h8-11,14-16H,1,12-13H2,2-7H3,(H,28,36)(H,27,29,30)
• InChIKey: XXEYUZGXYDHAJF-UHFFFAOYSA-N
• XLogP: 3.82
• TPSA: 103.68 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 11
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	535.68
LogP ≤ 5	3.82
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)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)thieno[3,2-d]pyrazol-1-yl]pyrimidin-2-yl]amino]-4-methoxyphenyl]prop-2-enamide (CID 137398947) is N-[2-[2-(dimethylamino)ethyl-methylamino]-5-[[4-[3-(dimethylamino)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)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)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)c4ccsc43)n2)c(OC)cc1N(C)CCN(C)C.

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

The InChIKey is XXEYUZGXYDHAJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H33N9O2S/c1-8-23(36)28-18-15-19(21(37-7)16-20(18)34(6)13-12-32(2)3)29-26-27-11-9-22(30-26)35-25-17(10-14-38-25)24(31-35)33(4)5/h8-11,14-16H,1,12-13H2,2-7H3,(H,28,36)(H,27,29,30).

What are the key properties of N-[2-[2-(dimethylamino)ethyl-methylamino]-5-[[4-[3-(dimethylamino)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)thieno[3,2-d]pyrazol-1-yl]pyrimidin-2-yl]amino]-4-methoxyphenyl]prop-2-enamide has a molecular weight of 535.68 g/mol, XLogP of 3.82, 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)thieno[3,2-d]pyrazol-1-yl]pyrimidin-2-yl]amino]-4-methoxyphenyl]prop-2-enamide is sourced from PubChem (CID 137398947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).