N-[2-[2-(dimethylamino)ethyl-methylamino]-4-methoxy-5-[[4-[2-(1-methylpyrazol-3-yl)anilino]pyrimidin-2-yl]amino]phenyl]prop-2-enamide

C29H35N9O2 — CID 141489640

About N-[2-[2-(dimethylamino)ethyl-methylamino]-4-methoxy-5-[[4-[2-(1-methylpyrazol-3-yl)anilino]pyrimidin-2-yl]amino]phenyl]prop-2-enamide

N-[2-[2-(dimethylamino)ethyl-methylamino]-4-methoxy-5-[[4-[2-(1-methylpyrazol-3-yl)anilino]pyrimidin-2-yl]amino]phenyl]prop-2-enamide (PubChem CID 141489640) has the molecular formula C29H35N9O2 and a molecular weight of 541.66 g/mol. Its IUPAC name is N-[2-[2-(dimethylamino)ethyl-methylamino]-4-methoxy-5-[[4-[2-(1-methylpyrazol-3-yl)anilino]pyrimidin-2-yl]amino]phenyl]prop-2-enamide.

Molecular Properties

• Compound Name: N-[2-[2-(dimethylamino)ethyl-methylamino]-4-methoxy-5-[[4-[2-(1-methylpyrazol-3-yl)anilino]pyrimidin-2-yl]amino]phenyl]prop-2-enamide
• PubChem CID: 141489640
• Molecular Formula: C29H35N9O2
• Molecular Weight: 541.66 g/mol
• Exact Mass: 541.29
• IUPAC Name: N-[2-[2-(dimethylamino)ethyl-methylamino]-4-methoxy-5-[[4-[2-(1-methylpyrazol-3-yl)anilino]pyrimidin-2-yl]amino]phenyl]prop-2-enamide
• SMILES: C=CC(=O)Nc1cc(Nc2nccc(Nc3ccccc3-c3ccn(C)n3)n2)c(OC)cc1N(C)CCN(C)C
• InChI: InChI=1S/C29H35N9O2/c1-7-28(39)32-23-18-24(26(40-6)19-25(23)37(4)17-16-36(2)3)33-29-30-14-12-27(34-29)31-21-11-9-8-10-20(21)22-13-15-38(5)35-22/h7-15,18-19H,1,16-17H2,2-6H3,(H,32,39)(H2,30,31,33,34)
• InChIKey: JCKWXUSOUYEUJF-UHFFFAOYSA-N
• XLogP: 4.50
• TPSA: 112.47 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 12
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	541.66
LogP ≤ 5	4.50
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-[[4-[2-(1-methylpyrazol-3-yl)anilino]pyrimidin-2-yl]amino]phenyl]prop-2-enamide?

The IUPAC name of N-[2-[2-(dimethylamino)ethyl-methylamino]-4-methoxy-5-[[4-[2-(1-methylpyrazol-3-yl)anilino]pyrimidin-2-yl]amino]phenyl]prop-2-enamide (CID 141489640) is N-[2-[2-(dimethylamino)ethyl-methylamino]-4-methoxy-5-[[4-[2-(1-methylpyrazol-3-yl)anilino]pyrimidin-2-yl]amino]phenyl]prop-2-enamide.

What is the SMILES notation for N-[2-[2-(dimethylamino)ethyl-methylamino]-4-methoxy-5-[[4-[2-(1-methylpyrazol-3-yl)anilino]pyrimidin-2-yl]amino]phenyl]prop-2-enamide?

The canonical SMILES for N-[2-[2-(dimethylamino)ethyl-methylamino]-4-methoxy-5-[[4-[2-(1-methylpyrazol-3-yl)anilino]pyrimidin-2-yl]amino]phenyl]prop-2-enamide is C=CC(=O)Nc1cc(Nc2nccc(Nc3ccccc3-c3ccn(C)n3)n2)c(OC)cc1N(C)CCN(C)C.

What is the InChIKey of N-[2-[2-(dimethylamino)ethyl-methylamino]-4-methoxy-5-[[4-[2-(1-methylpyrazol-3-yl)anilino]pyrimidin-2-yl]amino]phenyl]prop-2-enamide?

The InChIKey is JCKWXUSOUYEUJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H35N9O2/c1-7-28(39)32-23-18-24(26(40-6)19-25(23)37(4)17-16-36(2)3)33-29-30-14-12-27(34-29)31-21-11-9-8-10-20(21)22-13-15-38(5)35-22/h7-15,18-19H,1,16-17H2,2-6H3,(H,32,39)(H2,30,31,33,34).

What are the key properties of N-[2-[2-(dimethylamino)ethyl-methylamino]-4-methoxy-5-[[4-[2-(1-methylpyrazol-3-yl)anilino]pyrimidin-2-yl]amino]phenyl]prop-2-enamide?

N-[2-[2-(dimethylamino)ethyl-methylamino]-4-methoxy-5-[[4-[2-(1-methylpyrazol-3-yl)anilino]pyrimidin-2-yl]amino]phenyl]prop-2-enamide has a molecular weight of 541.66 g/mol, XLogP of 4.50, 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-[[4-[2-(1-methylpyrazol-3-yl)anilino]pyrimidin-2-yl]amino]phenyl]prop-2-enamide is sourced from PubChem (CID 141489640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).