N-[2-[(4-amino-6,7-dimethoxyquinazolin-2-yl)amino]ethyl]-5-(1H-pyrrolo[2,3-b]pyridin-3-yl)-1,3,4-oxadiazole-2-carboxamide

C22H21N9O4 — CID 137294009

About N-[2-[(4-amino-6,7-dimethoxyquinazolin-2-yl)amino]ethyl]-5-(1H-pyrrolo[2,3-b]pyridin-3-yl)-1,3,4-oxadiazole-2-carboxamide

N-[2-[(4-amino-6,7-dimethoxyquinazolin-2-yl)amino]ethyl]-5-(1H-pyrrolo[2,3-b]pyridin-3-yl)-1,3,4-oxadiazole-2-carboxamide (PubChem CID 137294009) has the molecular formula C22H21N9O4 and a molecular weight of 475.47 g/mol. Its IUPAC name is N-[2-[(4-amino-6,7-dimethoxyquinazolin-2-yl)amino]ethyl]-5-(1H-pyrrolo[2,3-b]pyridin-3-yl)-1,3,4-oxadiazole-2-carboxamide.

Molecular Properties

• Compound Name: N-[2-[(4-amino-6,7-dimethoxyquinazolin-2-yl)amino]ethyl]-5-(1H-pyrrolo[2,3-b]pyridin-3-yl)-1,3,4-oxadiazole-2-carboxamide
• PubChem CID: 137294009
• Molecular Formula: C22H21N9O4
• Molecular Weight: 475.47 g/mol
• Exact Mass: 475.17
• IUPAC Name: N-[2-[(4-amino-6,7-dimethoxyquinazolin-2-yl)amino]ethyl]-5-(1H-pyrrolo[2,3-b]pyridin-3-yl)-1,3,4-oxadiazole-2-carboxamide
• SMILES: COc1cc2nc(NCCNC(=O)c3nnc(-c4c[nH]c5ncccc45)o3)nc(N)c2cc1OC
• InChI: InChI=1S/C22H21N9O4/c1-33-15-8-12-14(9-16(15)34-2)28-22(29-17(12)23)26-7-6-25-19(32)21-31-30-20(35-21)13-10-27-18-11(13)4-3-5-24-18/h3-5,8-10H,6-7H2,1-2H3,(H,24,27)(H,25,32)(H3,23,26,28,29)
• InChIKey: UDKWEENGKDCYOS-UHFFFAOYSA-N
• XLogP: 2.00
• TPSA: 178.99 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 11
• Rotatable Bonds: 8
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	475.47
LogP ≤ 5	2.00
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[2-[(4-amino-6,7-dimethoxyquinazolin-2-yl)amino]ethyl]-5-(1H-pyrrolo[2,3-b]pyridin-3-yl)-1,3,4-oxadiazole-2-carboxamide?

The IUPAC name of N-[2-[(4-amino-6,7-dimethoxyquinazolin-2-yl)amino]ethyl]-5-(1H-pyrrolo[2,3-b]pyridin-3-yl)-1,3,4-oxadiazole-2-carboxamide (CID 137294009) is N-[2-[(4-amino-6,7-dimethoxyquinazolin-2-yl)amino]ethyl]-5-(1H-pyrrolo[2,3-b]pyridin-3-yl)-1,3,4-oxadiazole-2-carboxamide.

What is the SMILES notation for N-[2-[(4-amino-6,7-dimethoxyquinazolin-2-yl)amino]ethyl]-5-(1H-pyrrolo[2,3-b]pyridin-3-yl)-1,3,4-oxadiazole-2-carboxamide?

The canonical SMILES for N-[2-[(4-amino-6,7-dimethoxyquinazolin-2-yl)amino]ethyl]-5-(1H-pyrrolo[2,3-b]pyridin-3-yl)-1,3,4-oxadiazole-2-carboxamide is COc1cc2nc(NCCNC(=O)c3nnc(-c4c[nH]c5ncccc45)o3)nc(N)c2cc1OC.

What is the InChIKey of N-[2-[(4-amino-6,7-dimethoxyquinazolin-2-yl)amino]ethyl]-5-(1H-pyrrolo[2,3-b]pyridin-3-yl)-1,3,4-oxadiazole-2-carboxamide?

The InChIKey is UDKWEENGKDCYOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21N9O4/c1-33-15-8-12-14(9-16(15)34-2)28-22(29-17(12)23)26-7-6-25-19(32)21-31-30-20(35-21)13-10-27-18-11(13)4-3-5-24-18/h3-5,8-10H,6-7H2,1-2H3,(H,24,27)(H,25,32)(H3,23,26,28,29).

What are the key properties of N-[2-[(4-amino-6,7-dimethoxyquinazolin-2-yl)amino]ethyl]-5-(1H-pyrrolo[2,3-b]pyridin-3-yl)-1,3,4-oxadiazole-2-carboxamide?

N-[2-[(4-amino-6,7-dimethoxyquinazolin-2-yl)amino]ethyl]-5-(1H-pyrrolo[2,3-b]pyridin-3-yl)-1,3,4-oxadiazole-2-carboxamide has a molecular weight of 475.47 g/mol, XLogP of 2.00, 8 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[(4-amino-6,7-dimethoxyquinazolin-2-yl)amino]ethyl]-5-(1H-pyrrolo[2,3-b]pyridin-3-yl)-1,3,4-oxadiazole-2-carboxamide is sourced from PubChem (CID 137294009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).