propan-2-yl 2-[2-chloro-4-[2-(dimethylamino)ethyl-methylamino]-5-(prop-2-enoylamino)anilino]-4-(7-methylpyrrolo[1,2-b]pyridazin-5-yl)pyrimidine-5-carboxylate

C30H35ClN8O3 — CID 165389294

About propan-2-yl 2-[2-chloro-4-[2-(dimethylamino)ethyl-methylamino]-5-(prop-2-enoylamino)anilino]-4-(7-methylpyrrolo[1,2-b]pyridazin-5-yl)pyrimidine-5-carboxylate

propan-2-yl 2-[2-chloro-4-[2-(dimethylamino)ethyl-methylamino]-5-(prop-2-enoylamino)anilino]-4-(7-methylpyrrolo[1,2-b]pyridazin-5-yl)pyrimidine-5-carboxylate (PubChem CID 165389294) has the molecular formula C30H35ClN8O3 and a molecular weight of 591.12 g/mol. Its IUPAC name is propan-2-yl 2-[2-chloro-4-[2-(dimethylamino)ethyl-methylamino]-5-(prop-2-enoylamino)anilino]-4-(7-methylpyrrolo[1,2-b]pyridazin-5-yl)pyrimidine-5-carboxylate.

Molecular Properties

• Compound Name: propan-2-yl 2-[2-chloro-4-[2-(dimethylamino)ethyl-methylamino]-5-(prop-2-enoylamino)anilino]-4-(7-methylpyrrolo[1,2-b]pyridazin-5-yl)pyrimidine-5-carboxylate
• PubChem CID: 165389294
• Molecular Formula: C30H35ClN8O3
• Molecular Weight: 591.12 g/mol
• Exact Mass: 590.25
• IUPAC Name: propan-2-yl 2-[2-chloro-4-[2-(dimethylamino)ethyl-methylamino]-5-(prop-2-enoylamino)anilino]-4-(7-methylpyrrolo[1,2-b]pyridazin-5-yl)pyrimidine-5-carboxylate
• SMILES: C=CC(=O)Nc1cc(Nc2ncc(C(=O)OC(C)C)c(-c3cc(C)n4ncccc34)n2)c(Cl)cc1N(C)CCN(C)C
• InChI: InChI=1S/C30H35ClN8O3/c1-8-27(40)34-24-16-23(22(31)15-26(24)38(7)13-12-37(5)6)35-30-32-17-21(29(41)42-18(2)3)28(36-30)20-14-19(4)39-25(20)10-9-11-33-39/h8-11,14-18H,1,12-13H2,2-7H3,(H,34,40)(H,32,35,36)
• InChIKey: WBZYTDCADQKJFM-UHFFFAOYSA-N
• XLogP: 5.18
• TPSA: 116.99 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 11
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	591.12
LogP ≤ 5	5.18
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 propan-2-yl 2-[2-chloro-4-[2-(dimethylamino)ethyl-methylamino]-5-(prop-2-enoylamino)anilino]-4-(7-methylpyrrolo[1,2-b]pyridazin-5-yl)pyrimidine-5-carboxylate?

The IUPAC name of propan-2-yl 2-[2-chloro-4-[2-(dimethylamino)ethyl-methylamino]-5-(prop-2-enoylamino)anilino]-4-(7-methylpyrrolo[1,2-b]pyridazin-5-yl)pyrimidine-5-carboxylate (CID 165389294) is propan-2-yl 2-[2-chloro-4-[2-(dimethylamino)ethyl-methylamino]-5-(prop-2-enoylamino)anilino]-4-(7-methylpyrrolo[1,2-b]pyridazin-5-yl)pyrimidine-5-carboxylate.

What is the SMILES notation for propan-2-yl 2-[2-chloro-4-[2-(dimethylamino)ethyl-methylamino]-5-(prop-2-enoylamino)anilino]-4-(7-methylpyrrolo[1,2-b]pyridazin-5-yl)pyrimidine-5-carboxylate?

The canonical SMILES for propan-2-yl 2-[2-chloro-4-[2-(dimethylamino)ethyl-methylamino]-5-(prop-2-enoylamino)anilino]-4-(7-methylpyrrolo[1,2-b]pyridazin-5-yl)pyrimidine-5-carboxylate is C=CC(=O)Nc1cc(Nc2ncc(C(=O)OC(C)C)c(-c3cc(C)n4ncccc34)n2)c(Cl)cc1N(C)CCN(C)C.

What is the InChIKey of propan-2-yl 2-[2-chloro-4-[2-(dimethylamino)ethyl-methylamino]-5-(prop-2-enoylamino)anilino]-4-(7-methylpyrrolo[1,2-b]pyridazin-5-yl)pyrimidine-5-carboxylate?

The InChIKey is WBZYTDCADQKJFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H35ClN8O3/c1-8-27(40)34-24-16-23(22(31)15-26(24)38(7)13-12-37(5)6)35-30-32-17-21(29(41)42-18(2)3)28(36-30)20-14-19(4)39-25(20)10-9-11-33-39/h8-11,14-18H,1,12-13H2,2-7H3,(H,34,40)(H,32,35,36).

What are the key properties of propan-2-yl 2-[2-chloro-4-[2-(dimethylamino)ethyl-methylamino]-5-(prop-2-enoylamino)anilino]-4-(7-methylpyrrolo[1,2-b]pyridazin-5-yl)pyrimidine-5-carboxylate?

propan-2-yl 2-[2-chloro-4-[2-(dimethylamino)ethyl-methylamino]-5-(prop-2-enoylamino)anilino]-4-(7-methylpyrrolo[1,2-b]pyridazin-5-yl)pyrimidine-5-carboxylate has a molecular weight of 591.12 g/mol, XLogP of 5.18, 11 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for propan-2-yl 2-[2-chloro-4-[2-(dimethylamino)ethyl-methylamino]-5-(prop-2-enoylamino)anilino]-4-(7-methylpyrrolo[1,2-b]pyridazin-5-yl)pyrimidine-5-carboxylate is sourced from PubChem (CID 165389294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).