N-[4-methoxy-2-[methyl-[2-(methylamino)ethyl]amino]-5-[[4-(1-methylpyrrolo[3,2-b]pyridin-3-yl)pyrimidin-2-yl]amino]phenyl]prop-2-enamide

C26H30N8O2 — CID 155548416

About N-[4-methoxy-2-[methyl-[2-(methylamino)ethyl]amino]-5-[[4-(1-methylpyrrolo[3,2-b]pyridin-3-yl)pyrimidin-2-yl]amino]phenyl]prop-2-enamide

N-[4-methoxy-2-[methyl-[2-(methylamino)ethyl]amino]-5-[[4-(1-methylpyrrolo[3,2-b]pyridin-3-yl)pyrimidin-2-yl]amino]phenyl]prop-2-enamide (PubChem CID 155548416) has the molecular formula C26H30N8O2 and a molecular weight of 486.58 g/mol. Its IUPAC name is N-[4-methoxy-2-[methyl-[2-(methylamino)ethyl]amino]-5-[[4-(1-methylpyrrolo[3,2-b]pyridin-3-yl)pyrimidin-2-yl]amino]phenyl]prop-2-enamide.

Molecular Properties

• Compound Name: N-[4-methoxy-2-[methyl-[2-(methylamino)ethyl]amino]-5-[[4-(1-methylpyrrolo[3,2-b]pyridin-3-yl)pyrimidin-2-yl]amino]phenyl]prop-2-enamide
• PubChem CID: 155548416
• Molecular Formula: C26H30N8O2
• Molecular Weight: 486.58 g/mol
• Exact Mass: 486.25
• IUPAC Name: N-[4-methoxy-2-[methyl-[2-(methylamino)ethyl]amino]-5-[[4-(1-methylpyrrolo[3,2-b]pyridin-3-yl)pyrimidin-2-yl]amino]phenyl]prop-2-enamide
• SMILES: C=CC(=O)Nc1cc(Nc2nccc(-c3cn(C)c4cccnc34)n2)c(OC)cc1N(C)CCNC
• InChI: InChI=1S/C26H30N8O2/c1-6-24(35)30-19-14-20(23(36-5)15-22(19)33(3)13-12-27-2)32-26-29-11-9-18(31-26)17-16-34(4)21-8-7-10-28-25(17)21/h6-11,14-16,27H,1,12-13H2,2-5H3,(H,30,35)(H,29,31,32)
• InChIKey: JCAVYERIDLVMRV-UHFFFAOYSA-N
• XLogP: 3.56
• TPSA: 109.23 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	486.58
LogP ≤ 5	3.56
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[4-methoxy-2-[methyl-[2-(methylamino)ethyl]amino]-5-[[4-(1-methylpyrrolo[3,2-b]pyridin-3-yl)pyrimidin-2-yl]amino]phenyl]prop-2-enamide?

The IUPAC name of N-[4-methoxy-2-[methyl-[2-(methylamino)ethyl]amino]-5-[[4-(1-methylpyrrolo[3,2-b]pyridin-3-yl)pyrimidin-2-yl]amino]phenyl]prop-2-enamide (CID 155548416) is N-[4-methoxy-2-[methyl-[2-(methylamino)ethyl]amino]-5-[[4-(1-methylpyrrolo[3,2-b]pyridin-3-yl)pyrimidin-2-yl]amino]phenyl]prop-2-enamide.

What is the SMILES notation for N-[4-methoxy-2-[methyl-[2-(methylamino)ethyl]amino]-5-[[4-(1-methylpyrrolo[3,2-b]pyridin-3-yl)pyrimidin-2-yl]amino]phenyl]prop-2-enamide?

The canonical SMILES for N-[4-methoxy-2-[methyl-[2-(methylamino)ethyl]amino]-5-[[4-(1-methylpyrrolo[3,2-b]pyridin-3-yl)pyrimidin-2-yl]amino]phenyl]prop-2-enamide is C=CC(=O)Nc1cc(Nc2nccc(-c3cn(C)c4cccnc34)n2)c(OC)cc1N(C)CCNC.

What is the InChIKey of N-[4-methoxy-2-[methyl-[2-(methylamino)ethyl]amino]-5-[[4-(1-methylpyrrolo[3,2-b]pyridin-3-yl)pyrimidin-2-yl]amino]phenyl]prop-2-enamide?

The InChIKey is JCAVYERIDLVMRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30N8O2/c1-6-24(35)30-19-14-20(23(36-5)15-22(19)33(3)13-12-27-2)32-26-29-11-9-18(31-26)17-16-34(4)21-8-7-10-28-25(17)21/h6-11,14-16,27H,1,12-13H2,2-5H3,(H,30,35)(H,29,31,32).

What are the key properties of N-[4-methoxy-2-[methyl-[2-(methylamino)ethyl]amino]-5-[[4-(1-methylpyrrolo[3,2-b]pyridin-3-yl)pyrimidin-2-yl]amino]phenyl]prop-2-enamide?

N-[4-methoxy-2-[methyl-[2-(methylamino)ethyl]amino]-5-[[4-(1-methylpyrrolo[3,2-b]pyridin-3-yl)pyrimidin-2-yl]amino]phenyl]prop-2-enamide has a molecular weight of 486.58 g/mol, XLogP of 3.56, 10 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-methoxy-2-[methyl-[2-(methylamino)ethyl]amino]-5-[[4-(1-methylpyrrolo[3,2-b]pyridin-3-yl)pyrimidin-2-yl]amino]phenyl]prop-2-enamide is sourced from PubChem (CID 155548416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).