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

C26H31N9O2 — CID 118351740

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

N-[2-[2-(dimethylamino)ethyl-methylamino]-4-methoxy-5-[[4-(1-methylpyrazolo[3,4-b]pyridin-5-yl)pyrimidin-2-yl]amino]phenyl]prop-2-enamide (PubChem CID 118351740) has the molecular formula C26H31N9O2 and a molecular weight of 501.60 g/mol. Its IUPAC name is N-[2-[2-(dimethylamino)ethyl-methylamino]-4-methoxy-5-[[4-(1-methylpyrazolo[3,4-b]pyridin-5-yl)pyrimidin-2-yl]amino]phenyl]prop-2-enamide.

Molecular Properties

• Compound Name: N-[2-[2-(dimethylamino)ethyl-methylamino]-4-methoxy-5-[[4-(1-methylpyrazolo[3,4-b]pyridin-5-yl)pyrimidin-2-yl]amino]phenyl]prop-2-enamide
• PubChem CID: 118351740
• Molecular Formula: C26H31N9O2
• Molecular Weight: 501.60 g/mol
• Exact Mass: 501.26
• IUPAC Name: N-[2-[2-(dimethylamino)ethyl-methylamino]-4-methoxy-5-[[4-(1-methylpyrazolo[3,4-b]pyridin-5-yl)pyrimidin-2-yl]amino]phenyl]prop-2-enamide
• SMILES: C=CC(=O)Nc1cc(Nc2nccc(-c3cnc4c(cnn4C)c3)n2)c(OC)cc1N(C)CCN(C)C
• InChI: InChI=1S/C26H31N9O2/c1-7-24(36)30-20-13-21(23(37-6)14-22(20)34(4)11-10-33(2)3)32-26-27-9-8-19(31-26)17-12-18-16-29-35(5)25(18)28-15-17/h7-9,12-16H,1,10-11H2,2-6H3,(H,30,36)(H,27,31,32)
• InChIKey: VMAKSZRLTRHLBP-UHFFFAOYSA-N
• XLogP: 3.30
• TPSA: 113.33 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 10
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	501.60
LogP ≤ 5	3.30
H-Bond Donors ≤ 5	2
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-(1-methylpyrazolo[3,4-b]pyridin-5-yl)pyrimidin-2-yl]amino]phenyl]prop-2-enamide?

The IUPAC name of N-[2-[2-(dimethylamino)ethyl-methylamino]-4-methoxy-5-[[4-(1-methylpyrazolo[3,4-b]pyridin-5-yl)pyrimidin-2-yl]amino]phenyl]prop-2-enamide (CID 118351740) is N-[2-[2-(dimethylamino)ethyl-methylamino]-4-methoxy-5-[[4-(1-methylpyrazolo[3,4-b]pyridin-5-yl)pyrimidin-2-yl]amino]phenyl]prop-2-enamide.

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

The canonical SMILES for N-[2-[2-(dimethylamino)ethyl-methylamino]-4-methoxy-5-[[4-(1-methylpyrazolo[3,4-b]pyridin-5-yl)pyrimidin-2-yl]amino]phenyl]prop-2-enamide is C=CC(=O)Nc1cc(Nc2nccc(-c3cnc4c(cnn4C)c3)n2)c(OC)cc1N(C)CCN(C)C.

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

The InChIKey is VMAKSZRLTRHLBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31N9O2/c1-7-24(36)30-20-13-21(23(37-6)14-22(20)34(4)11-10-33(2)3)32-26-27-9-8-19(31-26)17-12-18-16-29-35(5)25(18)28-15-17/h7-9,12-16H,1,10-11H2,2-6H3,(H,30,36)(H,27,31,32).

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

N-[2-[2-(dimethylamino)ethyl-methylamino]-4-methoxy-5-[[4-(1-methylpyrazolo[3,4-b]pyridin-5-yl)pyrimidin-2-yl]amino]phenyl]prop-2-enamide has a molecular weight of 501.60 g/mol, XLogP of 3.30, 10 rotatable bonds, 2 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-(1-methylpyrazolo[3,4-b]pyridin-5-yl)pyrimidin-2-yl]amino]phenyl]prop-2-enamide is sourced from PubChem (CID 118351740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).