6-(cyclopropanecarbonylamino)-4-[2-methoxy-3-[5-(3-oxopyrrolidin-1-yl)pyrimidin-2-yl]anilino]-N-(trideuteriomethyl)pyridazine-3-carboxamide

C25H26N8O4 — CID 171604087

About 6-(cyclopropanecarbonylamino)-4-[2-methoxy-3-[5-(3-oxopyrrolidin-1-yl)pyrimidin-2-yl]anilino]-N-(trideuteriomethyl)pyridazine-3-carboxamide

6-(cyclopropanecarbonylamino)-4-[2-methoxy-3-[5-(3-oxopyrrolidin-1-yl)pyrimidin-2-yl]anilino]-N-(trideuteriomethyl)pyridazine-3-carboxamide (PubChem CID 171604087) has the molecular formula C25H26N8O4 and a molecular weight of 505.55 g/mol. Its IUPAC name is 6-(cyclopropanecarbonylamino)-4-[2-methoxy-3-[5-(3-oxopyrrolidin-1-yl)pyrimidin-2-yl]anilino]-N-(trideuteriomethyl)pyridazine-3-carboxamide.

Molecular Properties

• Compound Name: 6-(cyclopropanecarbonylamino)-4-[2-methoxy-3-[5-(3-oxopyrrolidin-1-yl)pyrimidin-2-yl]anilino]-N-(trideuteriomethyl)pyridazine-3-carboxamide
• PubChem CID: 171604087
• Molecular Formula: C25H26N8O4
• Molecular Weight: 505.55 g/mol
• Exact Mass: 505.23
• IUPAC Name: 6-(cyclopropanecarbonylamino)-4-[2-methoxy-3-[5-(3-oxopyrrolidin-1-yl)pyrimidin-2-yl]anilino]-N-(trideuteriomethyl)pyridazine-3-carboxamide
• SMILES: [2H]C([2H])([2H])NC(=O)c1nnc(NC(=O)C2CC2)cc1Nc1cccc(-c2ncc(N3CCC(=O)C3)cn2)c1OC
• InChI: InChI=1S/C25H26N8O4/c1-26-25(36)21-19(10-20(31-32-21)30-24(35)14-6-7-14)29-18-5-3-4-17(22(18)37-2)23-27-11-15(12-28-23)33-9-8-16(34)13-33/h3-5,10-12,14H,6-9,13H2,1-2H3,(H,26,36)(H2,29,30,31,35)/i1D3
• InChIKey: PXCHSRWKUILRSN-FIBGUPNXSA-N
• XLogP: 2.17
• TPSA: 151.33 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	505.55
LogP ≤ 5	2.17
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 6-(cyclopropanecarbonylamino)-4-[2-methoxy-3-[5-(3-oxopyrrolidin-1-yl)pyrimidin-2-yl]anilino]-N-(trideuteriomethyl)pyridazine-3-carboxamide?

The IUPAC name of 6-(cyclopropanecarbonylamino)-4-[2-methoxy-3-[5-(3-oxopyrrolidin-1-yl)pyrimidin-2-yl]anilino]-N-(trideuteriomethyl)pyridazine-3-carboxamide (CID 171604087) is 6-(cyclopropanecarbonylamino)-4-[2-methoxy-3-[5-(3-oxopyrrolidin-1-yl)pyrimidin-2-yl]anilino]-N-(trideuteriomethyl)pyridazine-3-carboxamide.

What is the SMILES notation for 6-(cyclopropanecarbonylamino)-4-[2-methoxy-3-[5-(3-oxopyrrolidin-1-yl)pyrimidin-2-yl]anilino]-N-(trideuteriomethyl)pyridazine-3-carboxamide?

The canonical SMILES for 6-(cyclopropanecarbonylamino)-4-[2-methoxy-3-[5-(3-oxopyrrolidin-1-yl)pyrimidin-2-yl]anilino]-N-(trideuteriomethyl)pyridazine-3-carboxamide is [2H]C([2H])([2H])NC(=O)c1nnc(NC(=O)C2CC2)cc1Nc1cccc(-c2ncc(N3CCC(=O)C3)cn2)c1OC.

What is the InChIKey of 6-(cyclopropanecarbonylamino)-4-[2-methoxy-3-[5-(3-oxopyrrolidin-1-yl)pyrimidin-2-yl]anilino]-N-(trideuteriomethyl)pyridazine-3-carboxamide?

The InChIKey is PXCHSRWKUILRSN-FIBGUPNXSA-N. The full InChI is InChI=1S/C25H26N8O4/c1-26-25(36)21-19(10-20(31-32-21)30-24(35)14-6-7-14)29-18-5-3-4-17(22(18)37-2)23-27-11-15(12-28-23)33-9-8-16(34)13-33/h3-5,10-12,14H,6-9,13H2,1-2H3,(H,26,36)(H2,29,30,31,35)/i1D3.

What are the key properties of 6-(cyclopropanecarbonylamino)-4-[2-methoxy-3-[5-(3-oxopyrrolidin-1-yl)pyrimidin-2-yl]anilino]-N-(trideuteriomethyl)pyridazine-3-carboxamide?

6-(cyclopropanecarbonylamino)-4-[2-methoxy-3-[5-(3-oxopyrrolidin-1-yl)pyrimidin-2-yl]anilino]-N-(trideuteriomethyl)pyridazine-3-carboxamide has a molecular weight of 505.55 g/mol, XLogP of 2.17, 9 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 6-(cyclopropanecarbonylamino)-4-[2-methoxy-3-[5-(3-oxopyrrolidin-1-yl)pyrimidin-2-yl]anilino]-N-(trideuteriomethyl)pyridazine-3-carboxamide is sourced from PubChem (CID 171604087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).