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

C24H33N9O2 — CID 162515196

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

N-[2-[2-(dimethylamino)ethyl-methylamino]-5-[[4-[(1,3-dimethylpyrazol-4-yl)amino]pyrimidin-2-yl]amino]-4-methoxyphenyl]prop-2-enamide (PubChem CID 162515196) has the molecular formula C24H33N9O2 and a molecular weight of 479.59 g/mol. Its IUPAC name is N-[2-[2-(dimethylamino)ethyl-methylamino]-5-[[4-[(1,3-dimethylpyrazol-4-yl)amino]pyrimidin-2-yl]amino]-4-methoxyphenyl]prop-2-enamide.

Molecular Properties

• Compound Name: N-[2-[2-(dimethylamino)ethyl-methylamino]-5-[[4-[(1,3-dimethylpyrazol-4-yl)amino]pyrimidin-2-yl]amino]-4-methoxyphenyl]prop-2-enamide
• PubChem CID: 162515196
• Molecular Formula: C24H33N9O2
• Molecular Weight: 479.59 g/mol
• Exact Mass: 479.28
• IUPAC Name: N-[2-[2-(dimethylamino)ethyl-methylamino]-5-[[4-[(1,3-dimethylpyrazol-4-yl)amino]pyrimidin-2-yl]amino]-4-methoxyphenyl]prop-2-enamide
• SMILES: C=CC(=O)Nc1cc(Nc2nccc(Nc3cn(C)nc3C)n2)c(OC)cc1N(C)CCN(C)C
• InChI: InChI=1S/C24H33N9O2/c1-8-23(34)27-17-13-18(21(35-7)14-20(17)32(5)12-11-31(3)4)28-24-25-10-9-22(29-24)26-19-15-33(6)30-16(19)2/h8-10,13-15H,1,11-12H2,2-7H3,(H,27,34)(H2,25,26,28,29)
• InChIKey: GFBSMPPRGUGBQY-UHFFFAOYSA-N
• XLogP: 3.14
• TPSA: 112.47 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 11
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	479.59
LogP ≤ 5	3.14
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

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-[(1,3-dimethylpyrazol-4-yl)amino]pyrimidin-2-yl]amino]-4-methoxyphenyl]prop-2-enamide?

The IUPAC name of N-[2-[2-(dimethylamino)ethyl-methylamino]-5-[[4-[(1,3-dimethylpyrazol-4-yl)amino]pyrimidin-2-yl]amino]-4-methoxyphenyl]prop-2-enamide (CID 162515196) is N-[2-[2-(dimethylamino)ethyl-methylamino]-5-[[4-[(1,3-dimethylpyrazol-4-yl)amino]pyrimidin-2-yl]amino]-4-methoxyphenyl]prop-2-enamide.

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

The canonical SMILES for N-[2-[2-(dimethylamino)ethyl-methylamino]-5-[[4-[(1,3-dimethylpyrazol-4-yl)amino]pyrimidin-2-yl]amino]-4-methoxyphenyl]prop-2-enamide is C=CC(=O)Nc1cc(Nc2nccc(Nc3cn(C)nc3C)n2)c(OC)cc1N(C)CCN(C)C.

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

The InChIKey is GFBSMPPRGUGBQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H33N9O2/c1-8-23(34)27-17-13-18(21(35-7)14-20(17)32(5)12-11-31(3)4)28-24-25-10-9-22(29-24)26-19-15-33(6)30-16(19)2/h8-10,13-15H,1,11-12H2,2-7H3,(H,27,34)(H2,25,26,28,29).

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

N-[2-[2-(dimethylamino)ethyl-methylamino]-5-[[4-[(1,3-dimethylpyrazol-4-yl)amino]pyrimidin-2-yl]amino]-4-methoxyphenyl]prop-2-enamide has a molecular weight of 479.59 g/mol, XLogP of 3.14, 11 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[2-(dimethylamino)ethyl-methylamino]-5-[[4-[(1,3-dimethylpyrazol-4-yl)amino]pyrimidin-2-yl]amino]-4-methoxyphenyl]prop-2-enamide is sourced from PubChem (CID 162515196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).