N-[2-[2-(dimethylamino)ethyl-methylamino]-5-[[6-(5-fluoro-1-methylindol-3-yl)pyrimidin-4-yl]amino]-4-formylphenyl]prop-2-enamide

C28H30FN7O2 — CID 137421458

About N-[2-[2-(dimethylamino)ethyl-methylamino]-5-[[6-(5-fluoro-1-methylindol-3-yl)pyrimidin-4-yl]amino]-4-formylphenyl]prop-2-enamide

N-[2-[2-(dimethylamino)ethyl-methylamino]-5-[[6-(5-fluoro-1-methylindol-3-yl)pyrimidin-4-yl]amino]-4-formylphenyl]prop-2-enamide (PubChem CID 137421458) has the molecular formula C28H30FN7O2 and a molecular weight of 515.59 g/mol. Its IUPAC name is N-[2-[2-(dimethylamino)ethyl-methylamino]-5-[[6-(5-fluoro-1-methylindol-3-yl)pyrimidin-4-yl]amino]-4-formylphenyl]prop-2-enamide.

Molecular Properties

• Compound Name: N-[2-[2-(dimethylamino)ethyl-methylamino]-5-[[6-(5-fluoro-1-methylindol-3-yl)pyrimidin-4-yl]amino]-4-formylphenyl]prop-2-enamide
• PubChem CID: 137421458
• Molecular Formula: C28H30FN7O2
• Molecular Weight: 515.59 g/mol
• Exact Mass: 515.24
• IUPAC Name: N-[2-[2-(dimethylamino)ethyl-methylamino]-5-[[6-(5-fluoro-1-methylindol-3-yl)pyrimidin-4-yl]amino]-4-formylphenyl]prop-2-enamide
• SMILES: C=CC(=O)Nc1cc(Nc2cc(-c3cn(C)c4ccc(F)cc34)ncn2)c(C=O)cc1N(C)CCN(C)C
• InChI: InChI=1S/C28H30FN7O2/c1-6-28(38)33-24-13-22(18(16-37)11-26(24)35(4)10-9-34(2)3)32-27-14-23(30-17-31-27)21-15-36(5)25-8-7-19(29)12-20(21)25/h6-8,11-17H,1,9-10H2,2-5H3,(H,33,38)(H,30,31,32)
• InChIKey: INUXFAQQRLMUJN-UHFFFAOYSA-N
• XLogP: 4.45
• TPSA: 95.39 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	515.59
LogP ≤ 5	4.45
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[2-[2-(dimethylamino)ethyl-methylamino]-5-[[6-(5-fluoro-1-methylindol-3-yl)pyrimidin-4-yl]amino]-4-formylphenyl]prop-2-enamide?

The IUPAC name of N-[2-[2-(dimethylamino)ethyl-methylamino]-5-[[6-(5-fluoro-1-methylindol-3-yl)pyrimidin-4-yl]amino]-4-formylphenyl]prop-2-enamide (CID 137421458) is N-[2-[2-(dimethylamino)ethyl-methylamino]-5-[[6-(5-fluoro-1-methylindol-3-yl)pyrimidin-4-yl]amino]-4-formylphenyl]prop-2-enamide.

What is the SMILES notation for N-[2-[2-(dimethylamino)ethyl-methylamino]-5-[[6-(5-fluoro-1-methylindol-3-yl)pyrimidin-4-yl]amino]-4-formylphenyl]prop-2-enamide?

The canonical SMILES for N-[2-[2-(dimethylamino)ethyl-methylamino]-5-[[6-(5-fluoro-1-methylindol-3-yl)pyrimidin-4-yl]amino]-4-formylphenyl]prop-2-enamide is C=CC(=O)Nc1cc(Nc2cc(-c3cn(C)c4ccc(F)cc34)ncn2)c(C=O)cc1N(C)CCN(C)C.

What is the InChIKey of N-[2-[2-(dimethylamino)ethyl-methylamino]-5-[[6-(5-fluoro-1-methylindol-3-yl)pyrimidin-4-yl]amino]-4-formylphenyl]prop-2-enamide?

The InChIKey is INUXFAQQRLMUJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30FN7O2/c1-6-28(38)33-24-13-22(18(16-37)11-26(24)35(4)10-9-34(2)3)32-27-14-23(30-17-31-27)21-15-36(5)25-8-7-19(29)12-20(21)25/h6-8,11-17H,1,9-10H2,2-5H3,(H,33,38)(H,30,31,32).

What are the key properties of N-[2-[2-(dimethylamino)ethyl-methylamino]-5-[[6-(5-fluoro-1-methylindol-3-yl)pyrimidin-4-yl]amino]-4-formylphenyl]prop-2-enamide?

N-[2-[2-(dimethylamino)ethyl-methylamino]-5-[[6-(5-fluoro-1-methylindol-3-yl)pyrimidin-4-yl]amino]-4-formylphenyl]prop-2-enamide has a molecular weight of 515.59 g/mol, XLogP of 4.45, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[2-(dimethylamino)ethyl-methylamino]-5-[[6-(5-fluoro-1-methylindol-3-yl)pyrimidin-4-yl]amino]-4-formylphenyl]prop-2-enamide is sourced from PubChem (CID 137421458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).