N-[(1R)-1-[5-(6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-3-yl)thiophen-2-yl]ethyl]-6,7-dimethoxy-2-methylquinazolin-4-amine

C23H25N5O2S — CID 137322661

About N-[(1R)-1-[5-(6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-3-yl)thiophen-2-yl]ethyl]-6,7-dimethoxy-2-methylquinazolin-4-amine

N-[(1R)-1-[5-(6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-3-yl)thiophen-2-yl]ethyl]-6,7-dimethoxy-2-methylquinazolin-4-amine (PubChem CID 137322661) has the molecular formula C23H25N5O2S and a molecular weight of 435.55 g/mol. Its IUPAC name is N-[(1R)-1-[5-(6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-3-yl)thiophen-2-yl]ethyl]-6,7-dimethoxy-2-methylquinazolin-4-amine.

Molecular Properties

• Compound Name: N-[(1R)-1-[5-(6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-3-yl)thiophen-2-yl]ethyl]-6,7-dimethoxy-2-methylquinazolin-4-amine
• PubChem CID: 137322661
• Molecular Formula: C23H25N5O2S
• Molecular Weight: 435.55 g/mol
• Exact Mass: 435.17
• IUPAC Name: N-[(1R)-1-[5-(6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-3-yl)thiophen-2-yl]ethyl]-6,7-dimethoxy-2-methylquinazolin-4-amine
• SMILES: COc1cc2nc(C)nc(N[C@H](C)c3ccc(-c4cnc5n4CCC5)s3)c2cc1OC
• InChI: InChI=1S/C23H25N5O2S/c1-13(20-7-8-21(31-20)17-12-24-22-6-5-9-28(17)22)25-23-15-10-18(29-3)19(30-4)11-16(15)26-14(2)27-23/h7-8,10-13H,5-6,9H2,1-4H3,(H,25,26,27)/t13-/m1/s1
• InChIKey: XRGDXPBYPNBGJI-CYBMUJFWSA-N
• XLogP: 5.00
• TPSA: 74.09 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	435.55
LogP ≤ 5	5.00
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of N-[(1R)-1-[5-(6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-3-yl)thiophen-2-yl]ethyl]-6,7-dimethoxy-2-methylquinazolin-4-amine?

The IUPAC name of N-[(1R)-1-[5-(6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-3-yl)thiophen-2-yl]ethyl]-6,7-dimethoxy-2-methylquinazolin-4-amine (CID 137322661) is N-[(1R)-1-[5-(6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-3-yl)thiophen-2-yl]ethyl]-6,7-dimethoxy-2-methylquinazolin-4-amine.

What is the SMILES notation for N-[(1R)-1-[5-(6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-3-yl)thiophen-2-yl]ethyl]-6,7-dimethoxy-2-methylquinazolin-4-amine?

The canonical SMILES for N-[(1R)-1-[5-(6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-3-yl)thiophen-2-yl]ethyl]-6,7-dimethoxy-2-methylquinazolin-4-amine is COc1cc2nc(C)nc(N[C@H](C)c3ccc(-c4cnc5n4CCC5)s3)c2cc1OC.

What is the InChIKey of N-[(1R)-1-[5-(6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-3-yl)thiophen-2-yl]ethyl]-6,7-dimethoxy-2-methylquinazolin-4-amine?

The InChIKey is XRGDXPBYPNBGJI-CYBMUJFWSA-N. The full InChI is InChI=1S/C23H25N5O2S/c1-13(20-7-8-21(31-20)17-12-24-22-6-5-9-28(17)22)25-23-15-10-18(29-3)19(30-4)11-16(15)26-14(2)27-23/h7-8,10-13H,5-6,9H2,1-4H3,(H,25,26,27)/t13-/m1/s1.

What are the key properties of N-[(1R)-1-[5-(6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-3-yl)thiophen-2-yl]ethyl]-6,7-dimethoxy-2-methylquinazolin-4-amine?

N-[(1R)-1-[5-(6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-3-yl)thiophen-2-yl]ethyl]-6,7-dimethoxy-2-methylquinazolin-4-amine has a molecular weight of 435.55 g/mol, XLogP of 5.00, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(1R)-1-[5-(6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-3-yl)thiophen-2-yl]ethyl]-6,7-dimethoxy-2-methylquinazolin-4-amine is sourced from PubChem (CID 137322661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).