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

C28H31N11O2 — CID 137437454

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

N-[2-[2-(dimethylamino)ethyl-methylamino]-4-methoxy-5-[[4-[3-(2H-triazol-4-yl)indazol-1-yl]pyrimidin-2-yl]amino]phenyl]prop-2-enamide (PubChem CID 137437454) has the molecular formula C28H31N11O2 and a molecular weight of 553.63 g/mol. Its IUPAC name is N-[2-[2-(dimethylamino)ethyl-methylamino]-4-methoxy-5-[[4-[3-(2H-triazol-4-yl)indazol-1-yl]pyrimidin-2-yl]amino]phenyl]prop-2-enamide.

Molecular Properties

• Compound Name: N-[2-[2-(dimethylamino)ethyl-methylamino]-4-methoxy-5-[[4-[3-(2H-triazol-4-yl)indazol-1-yl]pyrimidin-2-yl]amino]phenyl]prop-2-enamide
• PubChem CID: 137437454
• Molecular Formula: C28H31N11O2
• Molecular Weight: 553.63 g/mol
• Exact Mass: 553.27
• IUPAC Name: N-[2-[2-(dimethylamino)ethyl-methylamino]-4-methoxy-5-[[4-[3-(2H-triazol-4-yl)indazol-1-yl]pyrimidin-2-yl]amino]phenyl]prop-2-enamide
• SMILES: C=CC(=O)Nc1cc(Nc2nccc(-n3nc(-c4cn[nH]n4)c4ccccc43)n2)c(OC)cc1N(C)CCN(C)C
• InChI: InChI=1S/C28H31N11O2/c1-6-26(40)31-19-15-20(24(41-5)16-23(19)38(4)14-13-37(2)3)32-28-29-12-11-25(33-28)39-22-10-8-7-9-18(22)27(35-39)21-17-30-36-34-21/h6-12,15-17H,1,13-14H2,2-5H3,(H,31,40)(H,29,32,33)(H,30,34,36)
• InChIKey: MPTUVIKXVFPCIQ-UHFFFAOYSA-N
• XLogP: 3.48
• TPSA: 142.01 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 11
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	553.63
LogP ≤ 5	3.48
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

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-[3-(2H-triazol-4-yl)indazol-1-yl]pyrimidin-2-yl]amino]phenyl]prop-2-enamide?

The IUPAC name of N-[2-[2-(dimethylamino)ethyl-methylamino]-4-methoxy-5-[[4-[3-(2H-triazol-4-yl)indazol-1-yl]pyrimidin-2-yl]amino]phenyl]prop-2-enamide (CID 137437454) is N-[2-[2-(dimethylamino)ethyl-methylamino]-4-methoxy-5-[[4-[3-(2H-triazol-4-yl)indazol-1-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-[3-(2H-triazol-4-yl)indazol-1-yl]pyrimidin-2-yl]amino]phenyl]prop-2-enamide?

The canonical SMILES for N-[2-[2-(dimethylamino)ethyl-methylamino]-4-methoxy-5-[[4-[3-(2H-triazol-4-yl)indazol-1-yl]pyrimidin-2-yl]amino]phenyl]prop-2-enamide is C=CC(=O)Nc1cc(Nc2nccc(-n3nc(-c4cn[nH]n4)c4ccccc43)n2)c(OC)cc1N(C)CCN(C)C.

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

The InChIKey is MPTUVIKXVFPCIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31N11O2/c1-6-26(40)31-19-15-20(24(41-5)16-23(19)38(4)14-13-37(2)3)32-28-29-12-11-25(33-28)39-22-10-8-7-9-18(22)27(35-39)21-17-30-36-34-21/h6-12,15-17H,1,13-14H2,2-5H3,(H,31,40)(H,29,32,33)(H,30,34,36).

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

N-[2-[2-(dimethylamino)ethyl-methylamino]-4-methoxy-5-[[4-[3-(2H-triazol-4-yl)indazol-1-yl]pyrimidin-2-yl]amino]phenyl]prop-2-enamide has a molecular weight of 553.63 g/mol, XLogP of 3.48, 11 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[2-(dimethylamino)ethyl-methylamino]-4-methoxy-5-[[4-[3-(2H-triazol-4-yl)indazol-1-yl]pyrimidin-2-yl]amino]phenyl]prop-2-enamide is sourced from PubChem (CID 137437454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).