2-[4-[(2R)-2-carbamoylpyrrolidin-1-yl]-2-methoxyanilino]-4-[4-methoxy-2-(prop-2-enoylamino)phenoxy]pyrimidine-5-carboxamide

C27H29N7O6 — CID 90331413

About 2-[4-[(2R)-2-carbamoylpyrrolidin-1-yl]-2-methoxyanilino]-4-[4-methoxy-2-(prop-2-enoylamino)phenoxy]pyrimidine-5-carboxamide

2-[4-[(2R)-2-carbamoylpyrrolidin-1-yl]-2-methoxyanilino]-4-[4-methoxy-2-(prop-2-enoylamino)phenoxy]pyrimidine-5-carboxamide (PubChem CID 90331413) has the molecular formula C27H29N7O6 and a molecular weight of 547.57 g/mol. Its IUPAC name is 2-[4-[(2R)-2-carbamoylpyrrolidin-1-yl]-2-methoxyanilino]-4-[4-methoxy-2-(prop-2-enoylamino)phenoxy]pyrimidine-5-carboxamide.

Molecular Properties

• Compound Name: 2-[4-[(2R)-2-carbamoylpyrrolidin-1-yl]-2-methoxyanilino]-4-[4-methoxy-2-(prop-2-enoylamino)phenoxy]pyrimidine-5-carboxamide
• PubChem CID: 90331413
• Molecular Formula: C27H29N7O6
• Molecular Weight: 547.57 g/mol
• Exact Mass: 547.22
• IUPAC Name: 2-[4-[(2R)-2-carbamoylpyrrolidin-1-yl]-2-methoxyanilino]-4-[4-methoxy-2-(prop-2-enoylamino)phenoxy]pyrimidine-5-carboxamide
• SMILES: C=CC(=O)Nc1cc(OC)ccc1Oc1nc(Nc2ccc(N3CCC[C@@H]3C(N)=O)cc2OC)ncc1C(N)=O
• InChI: InChI=1S/C27H29N7O6/c1-4-23(35)31-19-13-16(38-2)8-10-21(19)40-26-17(24(28)36)14-30-27(33-26)32-18-9-7-15(12-22(18)39-3)34-11-5-6-20(34)25(29)37/h4,7-10,12-14,20H,1,5-6,11H2,2-3H3,(H2,28,36)(H2,29,37)(H,31,35)(H,30,32,33)/t20-/m1/s1
• InChIKey: OIUWJLRVRKKBLU-HXUWFJFHSA-N
• XLogP: 2.71
• TPSA: 184.02 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 11
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	547.57
LogP ≤ 5	2.71
H-Bond Donors ≤ 5	4
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-[4-[(2R)-2-carbamoylpyrrolidin-1-yl]-2-methoxyanilino]-4-[4-methoxy-2-(prop-2-enoylamino)phenoxy]pyrimidine-5-carboxamide?

The IUPAC name of 2-[4-[(2R)-2-carbamoylpyrrolidin-1-yl]-2-methoxyanilino]-4-[4-methoxy-2-(prop-2-enoylamino)phenoxy]pyrimidine-5-carboxamide (CID 90331413) is 2-[4-[(2R)-2-carbamoylpyrrolidin-1-yl]-2-methoxyanilino]-4-[4-methoxy-2-(prop-2-enoylamino)phenoxy]pyrimidine-5-carboxamide.

What is the SMILES notation for 2-[4-[(2R)-2-carbamoylpyrrolidin-1-yl]-2-methoxyanilino]-4-[4-methoxy-2-(prop-2-enoylamino)phenoxy]pyrimidine-5-carboxamide?

The canonical SMILES for 2-[4-[(2R)-2-carbamoylpyrrolidin-1-yl]-2-methoxyanilino]-4-[4-methoxy-2-(prop-2-enoylamino)phenoxy]pyrimidine-5-carboxamide is C=CC(=O)Nc1cc(OC)ccc1Oc1nc(Nc2ccc(N3CCC[C@@H]3C(N)=O)cc2OC)ncc1C(N)=O.

What is the InChIKey of 2-[4-[(2R)-2-carbamoylpyrrolidin-1-yl]-2-methoxyanilino]-4-[4-methoxy-2-(prop-2-enoylamino)phenoxy]pyrimidine-5-carboxamide?

The InChIKey is OIUWJLRVRKKBLU-HXUWFJFHSA-N. The full InChI is InChI=1S/C27H29N7O6/c1-4-23(35)31-19-13-16(38-2)8-10-21(19)40-26-17(24(28)36)14-30-27(33-26)32-18-9-7-15(12-22(18)39-3)34-11-5-6-20(34)25(29)37/h4,7-10,12-14,20H,1,5-6,11H2,2-3H3,(H2,28,36)(H2,29,37)(H,31,35)(H,30,32,33)/t20-/m1/s1.

What are the key properties of 2-[4-[(2R)-2-carbamoylpyrrolidin-1-yl]-2-methoxyanilino]-4-[4-methoxy-2-(prop-2-enoylamino)phenoxy]pyrimidine-5-carboxamide?

2-[4-[(2R)-2-carbamoylpyrrolidin-1-yl]-2-methoxyanilino]-4-[4-methoxy-2-(prop-2-enoylamino)phenoxy]pyrimidine-5-carboxamide has a molecular weight of 547.57 g/mol, XLogP of 2.71, 11 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[(2R)-2-carbamoylpyrrolidin-1-yl]-2-methoxyanilino]-4-[4-methoxy-2-(prop-2-enoylamino)phenoxy]pyrimidine-5-carboxamide is sourced from PubChem (CID 90331413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).