N-[2-[2-(dimethylamino)ethyl-methylamino]-4-methoxy-5-[[6-(2-pyrazol-1-ylanilino)pyrimidin-4-yl]amino]phenyl]prop-2-enamide

C₂₈H₃₃N₉O₂ — CID 165117098

About N-[2-[2-(dimethylamino)ethyl-methylamino]-4-methoxy-5-[[6-(2-pyrazol-1-ylanilino)pyrimidin-4-yl]amino]phenyl]prop-2-enamide

N-[2-[2-(dimethylamino)ethyl-methylamino]-4-methoxy-5-[[6-(2-pyrazol-1-ylanilino)pyrimidin-4-yl]amino]phenyl]prop-2-enamide (PubChem CID 165117098) has the molecular formula C₂₈H₃₃N₉O₂ and a molecular weight of 527.63 g/mol. Its IUPAC name is N-[2-[2-(dimethylamino)ethyl-methylamino]-4-methoxy-5-[[6-(2-pyrazol-1-ylanilino)pyrimidin-4-yl]amino]phenyl]prop-2-enamide.

Molecular Properties

• Compound Name: N-[2-[2-(dimethylamino)ethyl-methylamino]-4-methoxy-5-[[6-(2-pyrazol-1-ylanilino)pyrimidin-4-yl]amino]phenyl]prop-2-enamide
• PubChem CID: 165117098
• Molecular Formula: C₂₈H₃₃N₉O₂
• Molecular Weight: 527.63 g/mol
• Exact Mass: 527.28
• IUPAC Name: N-[2-[2-(dimethylamino)ethyl-methylamino]-4-methoxy-5-[[6-(2-pyrazol-1-ylanilino)pyrimidin-4-yl]amino]phenyl]prop-2-enamide
• SMILES: C=CC(=O)Nc1cc(Nc2cc(Nc3ccccc3-n3cccn3)ncn2)c(OC)cc1N(C)CCN(C)C
• InChI: InChI=1S/C28H33N9O2/c1-6-28(38)34-21-16-22(25(39-5)17-24(21)36(4)15-14-35(2)3)33-27-18-26(29-19-30-27)32-20-10-7-8-11-23(20)37-13-9-12-31-37/h6-13,16-19H,1,14-15H2,2-5H3,(H,34,38)(H2,29,30,32,33)
• InChIKey: XMKVXQFALBSAEE-UHFFFAOYSA-N
• XLogP: 4.28
• TPSA: 112.47 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 12
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	527.63
LogP ≤ 5	4.28
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]-4-methoxy-5-[[6-(2-pyrazol-1-ylanilino)pyrimidin-4-yl]amino]phenyl]prop-2-enamide?

The IUPAC name of N-[2-[2-(dimethylamino)ethyl-methylamino]-4-methoxy-5-[[6-(2-pyrazol-1-ylanilino)pyrimidin-4-yl]amino]phenyl]prop-2-enamide (CID 165117098) is N-[2-[2-(dimethylamino)ethyl-methylamino]-4-methoxy-5-[[6-(2-pyrazol-1-ylanilino)pyrimidin-4-yl]amino]phenyl]prop-2-enamide.

What is the SMILES notation for N-[2-[2-(dimethylamino)ethyl-methylamino]-4-methoxy-5-[[6-(2-pyrazol-1-ylanilino)pyrimidin-4-yl]amino]phenyl]prop-2-enamide?

The canonical SMILES for N-[2-[2-(dimethylamino)ethyl-methylamino]-4-methoxy-5-[[6-(2-pyrazol-1-ylanilino)pyrimidin-4-yl]amino]phenyl]prop-2-enamide is C=CC(=O)Nc1cc(Nc2cc(Nc3ccccc3-n3cccn3)ncn2)c(OC)cc1N(C)CCN(C)C.

What is the InChIKey of N-[2-[2-(dimethylamino)ethyl-methylamino]-4-methoxy-5-[[6-(2-pyrazol-1-ylanilino)pyrimidin-4-yl]amino]phenyl]prop-2-enamide?

The InChIKey is XMKVXQFALBSAEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H33N9O2/c1-6-28(38)34-21-16-22(25(39-5)17-24(21)36(4)15-14-35(2)3)33-27-18-26(29-19-30-27)32-20-10-7-8-11-23(20)37-13-9-12-31-37/h6-13,16-19H,1,14-15H2,2-5H3,(H,34,38)(H2,29,30,32,33).

What are the key properties of N-[2-[2-(dimethylamino)ethyl-methylamino]-4-methoxy-5-[[6-(2-pyrazol-1-ylanilino)pyrimidin-4-yl]amino]phenyl]prop-2-enamide?

N-[2-[2-(dimethylamino)ethyl-methylamino]-4-methoxy-5-[[6-(2-pyrazol-1-ylanilino)pyrimidin-4-yl]amino]phenyl]prop-2-enamide has a molecular weight of 527.63 g/mol, XLogP of 4.28, 12 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]-4-methoxy-5-[[6-(2-pyrazol-1-ylanilino)pyrimidin-4-yl]amino]phenyl]prop-2-enamide is sourced from PubChem (CID 165117098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 165117098 — identifiers, structure, computed properties (public domain)

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