N-[1-(1-iodo-2-methyl-2,3-dihydropyrrol-4-yl)ethyl]-5-(5-morpholin-4-yl-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidine-2-carboxamide

C23H26IN7O2 — CID 163794001

About N-[1-(1-iodo-2-methyl-2,3-dihydropyrrol-4-yl)ethyl]-5-(5-morpholin-4-yl-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidine-2-carboxamide

N-[1-(1-iodo-2-methyl-2,3-dihydropyrrol-4-yl)ethyl]-5-(5-morpholin-4-yl-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidine-2-carboxamide (PubChem CID 163794001) has the molecular formula C23H26IN7O2 and a molecular weight of 559.41 g/mol. Its IUPAC name is N-[1-(1-iodo-2-methyl-2,3-dihydropyrrol-4-yl)ethyl]-5-(5-morpholin-4-yl-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidine-2-carboxamide.

Molecular Properties

• Compound Name: N-[1-(1-iodo-2-methyl-2,3-dihydropyrrol-4-yl)ethyl]-5-(5-morpholin-4-yl-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidine-2-carboxamide
• PubChem CID: 163794001
• Molecular Formula: C23H26IN7O2
• Molecular Weight: 559.41 g/mol
• Exact Mass: 559.12
• IUPAC Name: N-[1-(1-iodo-2-methyl-2,3-dihydropyrrol-4-yl)ethyl]-5-(5-morpholin-4-yl-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidine-2-carboxamide
• SMILES: CC(NC(=O)c1ncc(-c2c[nH]c3ncc(N4CCOCC4)cc23)cn1)C1=CN(I)C(C)C1
• InChI: InChI=1S/C23H26IN7O2/c1-14-7-16(13-31(14)24)15(2)29-23(32)22-25-9-17(10-26-22)20-12-28-21-19(20)8-18(11-27-21)30-3-5-33-6-4-30/h8-15H,3-7H2,1-2H3,(H,27,28)(H,29,32)
• InChIKey: MZEYIJBPMQVXJB-UHFFFAOYSA-N
• XLogP: 3.30
• TPSA: 99.27 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	559.41
LogP ≤ 5	3.30
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'N-halo', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[1-(1-iodo-2-methyl-2,3-dihydropyrrol-4-yl)ethyl]-5-(5-morpholin-4-yl-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidine-2-carboxamide?

The IUPAC name of N-[1-(1-iodo-2-methyl-2,3-dihydropyrrol-4-yl)ethyl]-5-(5-morpholin-4-yl-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidine-2-carboxamide (CID 163794001) is N-[1-(1-iodo-2-methyl-2,3-dihydropyrrol-4-yl)ethyl]-5-(5-morpholin-4-yl-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidine-2-carboxamide.

What is the SMILES notation for N-[1-(1-iodo-2-methyl-2,3-dihydropyrrol-4-yl)ethyl]-5-(5-morpholin-4-yl-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidine-2-carboxamide?

The canonical SMILES for N-[1-(1-iodo-2-methyl-2,3-dihydropyrrol-4-yl)ethyl]-5-(5-morpholin-4-yl-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidine-2-carboxamide is CC(NC(=O)c1ncc(-c2c[nH]c3ncc(N4CCOCC4)cc23)cn1)C1=CN(I)C(C)C1.

What is the InChIKey of N-[1-(1-iodo-2-methyl-2,3-dihydropyrrol-4-yl)ethyl]-5-(5-morpholin-4-yl-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidine-2-carboxamide?

The InChIKey is MZEYIJBPMQVXJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26IN7O2/c1-14-7-16(13-31(14)24)15(2)29-23(32)22-25-9-17(10-26-22)20-12-28-21-19(20)8-18(11-27-21)30-3-5-33-6-4-30/h8-15H,3-7H2,1-2H3,(H,27,28)(H,29,32).

What are the key properties of N-[1-(1-iodo-2-methyl-2,3-dihydropyrrol-4-yl)ethyl]-5-(5-morpholin-4-yl-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidine-2-carboxamide?

N-[1-(1-iodo-2-methyl-2,3-dihydropyrrol-4-yl)ethyl]-5-(5-morpholin-4-yl-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidine-2-carboxamide has a molecular weight of 559.41 g/mol, XLogP of 3.30, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[1-(1-iodo-2-methyl-2,3-dihydropyrrol-4-yl)ethyl]-5-(5-morpholin-4-yl-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidine-2-carboxamide is sourced from PubChem (CID 163794001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).