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

C30H37N9O3 — CID 118607865

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

2-[2-[2-(dimethylamino)ethyl-methylamino]-4-methoxy-5-[[4-(1-methylindazol-3-yl)-5-(propanoylamino)pyrimidin-2-yl]amino]phenyl]prop-2-enamide (PubChem CID 118607865) has the molecular formula C30H37N9O3 and a molecular weight of 571.69 g/mol. Its IUPAC name is 2-[2-[2-(dimethylamino)ethyl-methylamino]-4-methoxy-5-[[4-(1-methylindazol-3-yl)-5-(propanoylamino)pyrimidin-2-yl]amino]phenyl]prop-2-enamide.

Molecular Properties

• Compound Name: 2-[2-[2-(dimethylamino)ethyl-methylamino]-4-methoxy-5-[[4-(1-methylindazol-3-yl)-5-(propanoylamino)pyrimidin-2-yl]amino]phenyl]prop-2-enamide
• PubChem CID: 118607865
• Molecular Formula: C30H37N9O3
• Molecular Weight: 571.69 g/mol
• Exact Mass: 571.30
• IUPAC Name: 2-[2-[2-(dimethylamino)ethyl-methylamino]-4-methoxy-5-[[4-(1-methylindazol-3-yl)-5-(propanoylamino)pyrimidin-2-yl]amino]phenyl]prop-2-enamide
• SMILES: C=C(C(N)=O)c1cc(Nc2ncc(NC(=O)CC)c(-c3nn(C)c4ccccc34)n2)c(OC)cc1N(C)CCN(C)C
• InChI: InChI=1S/C30H37N9O3/c1-8-26(40)33-22-17-32-30(35-28(22)27-19-11-9-10-12-23(19)39(6)36-27)34-21-15-20(18(2)29(31)41)24(16-25(21)42-7)38(5)14-13-37(3)4/h9-12,15-17H,2,8,13-14H2,1,3-7H3,(H2,31,41)(H,33,40)(H,32,34,35)
• InChIKey: KMEUQCJOCBJZMX-UHFFFAOYSA-N
• XLogP: 3.63
• TPSA: 143.53 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 12
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	571.69
LogP ≤ 5	3.63
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 2-[2-[2-(dimethylamino)ethyl-methylamino]-4-methoxy-5-[[4-(1-methylindazol-3-yl)-5-(propanoylamino)pyrimidin-2-yl]amino]phenyl]prop-2-enamide?

The IUPAC name of 2-[2-[2-(dimethylamino)ethyl-methylamino]-4-methoxy-5-[[4-(1-methylindazol-3-yl)-5-(propanoylamino)pyrimidin-2-yl]amino]phenyl]prop-2-enamide (CID 118607865) is 2-[2-[2-(dimethylamino)ethyl-methylamino]-4-methoxy-5-[[4-(1-methylindazol-3-yl)-5-(propanoylamino)pyrimidin-2-yl]amino]phenyl]prop-2-enamide.

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

The canonical SMILES for 2-[2-[2-(dimethylamino)ethyl-methylamino]-4-methoxy-5-[[4-(1-methylindazol-3-yl)-5-(propanoylamino)pyrimidin-2-yl]amino]phenyl]prop-2-enamide is C=C(C(N)=O)c1cc(Nc2ncc(NC(=O)CC)c(-c3nn(C)c4ccccc34)n2)c(OC)cc1N(C)CCN(C)C.

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

The InChIKey is KMEUQCJOCBJZMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H37N9O3/c1-8-26(40)33-22-17-32-30(35-28(22)27-19-11-9-10-12-23(19)39(6)36-27)34-21-15-20(18(2)29(31)41)24(16-25(21)42-7)38(5)14-13-37(3)4/h9-12,15-17H,2,8,13-14H2,1,3-7H3,(H2,31,41)(H,33,40)(H,32,34,35).

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

2-[2-[2-(dimethylamino)ethyl-methylamino]-4-methoxy-5-[[4-(1-methylindazol-3-yl)-5-(propanoylamino)pyrimidin-2-yl]amino]phenyl]prop-2-enamide has a molecular weight of 571.69 g/mol, XLogP of 3.63, 12 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-[2-(dimethylamino)ethyl-methylamino]-4-methoxy-5-[[4-(1-methylindazol-3-yl)-5-(propanoylamino)pyrimidin-2-yl]amino]phenyl]prop-2-enamide is sourced from PubChem (CID 118607865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).