4-[4-(morpholine-4-carbonyl)anilino]-2-[(3S)-3-(prop-2-enoylamino)pyrrolidin-1-yl]pyrimidine-5-carboxamide

C23H27N7O4 — CID 118043323

About 4-[4-(morpholine-4-carbonyl)anilino]-2-[(3S)-3-(prop-2-enoylamino)pyrrolidin-1-yl]pyrimidine-5-carboxamide

4-[4-(morpholine-4-carbonyl)anilino]-2-[(3S)-3-(prop-2-enoylamino)pyrrolidin-1-yl]pyrimidine-5-carboxamide (PubChem CID 118043323) has the molecular formula C23H27N7O4 and a molecular weight of 465.51 g/mol. Its IUPAC name is 4-[4-(morpholine-4-carbonyl)anilino]-2-[(3S)-3-(prop-2-enoylamino)pyrrolidin-1-yl]pyrimidine-5-carboxamide.

Molecular Properties

• Compound Name: 4-[4-(morpholine-4-carbonyl)anilino]-2-[(3S)-3-(prop-2-enoylamino)pyrrolidin-1-yl]pyrimidine-5-carboxamide
• PubChem CID: 118043323
• Molecular Formula: C23H27N7O4
• Molecular Weight: 465.51 g/mol
• Exact Mass: 465.21
• IUPAC Name: 4-[4-(morpholine-4-carbonyl)anilino]-2-[(3S)-3-(prop-2-enoylamino)pyrrolidin-1-yl]pyrimidine-5-carboxamide
• SMILES: C=CC(=O)N[C@H]1CCN(c2ncc(C(N)=O)c(Nc3ccc(C(=O)N4CCOCC4)cc3)n2)C1
• InChI: InChI=1S/C23H27N7O4/c1-2-19(31)26-17-7-8-30(14-17)23-25-13-18(20(24)32)21(28-23)27-16-5-3-15(4-6-16)22(33)29-9-11-34-12-10-29/h2-6,13,17H,1,7-12,14H2,(H2,24,32)(H,26,31)(H,25,27,28)/t17-/m0/s1
• InChIKey: HFFUDTBTXLKFFH-KRWDZBQOSA-N
• XLogP: 0.67
• TPSA: 142.78 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	465.51
LogP ≤ 5	0.67
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[4-(morpholine-4-carbonyl)anilino]-2-[(3S)-3-(prop-2-enoylamino)pyrrolidin-1-yl]pyrimidine-5-carboxamide?

The IUPAC name of 4-[4-(morpholine-4-carbonyl)anilino]-2-[(3S)-3-(prop-2-enoylamino)pyrrolidin-1-yl]pyrimidine-5-carboxamide (CID 118043323) is 4-[4-(morpholine-4-carbonyl)anilino]-2-[(3S)-3-(prop-2-enoylamino)pyrrolidin-1-yl]pyrimidine-5-carboxamide.

What is the SMILES notation for 4-[4-(morpholine-4-carbonyl)anilino]-2-[(3S)-3-(prop-2-enoylamino)pyrrolidin-1-yl]pyrimidine-5-carboxamide?

The canonical SMILES for 4-[4-(morpholine-4-carbonyl)anilino]-2-[(3S)-3-(prop-2-enoylamino)pyrrolidin-1-yl]pyrimidine-5-carboxamide is C=CC(=O)N[C@H]1CCN(c2ncc(C(N)=O)c(Nc3ccc(C(=O)N4CCOCC4)cc3)n2)C1.

What is the InChIKey of 4-[4-(morpholine-4-carbonyl)anilino]-2-[(3S)-3-(prop-2-enoylamino)pyrrolidin-1-yl]pyrimidine-5-carboxamide?

The InChIKey is HFFUDTBTXLKFFH-KRWDZBQOSA-N. The full InChI is InChI=1S/C23H27N7O4/c1-2-19(31)26-17-7-8-30(14-17)23-25-13-18(20(24)32)21(28-23)27-16-5-3-15(4-6-16)22(33)29-9-11-34-12-10-29/h2-6,13,17H,1,7-12,14H2,(H2,24,32)(H,26,31)(H,25,27,28)/t17-/m0/s1.

What are the key properties of 4-[4-(morpholine-4-carbonyl)anilino]-2-[(3S)-3-(prop-2-enoylamino)pyrrolidin-1-yl]pyrimidine-5-carboxamide?

4-[4-(morpholine-4-carbonyl)anilino]-2-[(3S)-3-(prop-2-enoylamino)pyrrolidin-1-yl]pyrimidine-5-carboxamide has a molecular weight of 465.51 g/mol, XLogP of 0.67, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4-(morpholine-4-carbonyl)anilino]-2-[(3S)-3-(prop-2-enoylamino)pyrrolidin-1-yl]pyrimidine-5-carboxamide is sourced from PubChem (CID 118043323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).