7-(cyclohexylmethylamino)-5-methyl-N-[(3-methyl-2-oxo-1,3-benzoxazol-5-yl)methyl]pyrrolo[3,2-d]pyrimidine-4-carboxamide

C24H28N6O3 — CID 91349676

About 7-(cyclohexylmethylamino)-5-methyl-N-[(3-methyl-2-oxo-1,3-benzoxazol-5-yl)methyl]pyrrolo[3,2-d]pyrimidine-4-carboxamide

7-(cyclohexylmethylamino)-5-methyl-N-[(3-methyl-2-oxo-1,3-benzoxazol-5-yl)methyl]pyrrolo[3,2-d]pyrimidine-4-carboxamide (PubChem CID 91349676) has the molecular formula C24H28N6O3 and a molecular weight of 448.53 g/mol. Its IUPAC name is 7-(cyclohexylmethylamino)-5-methyl-N-[(3-methyl-2-oxo-1,3-benzoxazol-5-yl)methyl]pyrrolo[3,2-d]pyrimidine-4-carboxamide.

Molecular Properties

• Compound Name: 7-(cyclohexylmethylamino)-5-methyl-N-[(3-methyl-2-oxo-1,3-benzoxazol-5-yl)methyl]pyrrolo[3,2-d]pyrimidine-4-carboxamide
• PubChem CID: 91349676
• Molecular Formula: C24H28N6O3
• Molecular Weight: 448.53 g/mol
• Exact Mass: 448.22
• IUPAC Name: 7-(cyclohexylmethylamino)-5-methyl-N-[(3-methyl-2-oxo-1,3-benzoxazol-5-yl)methyl]pyrrolo[3,2-d]pyrimidine-4-carboxamide
• SMILES: Cn1cc(NCC2CCCCC2)c2ncnc(C(=O)NCc3ccc4oc(=O)n(C)c4c3)c21
• InChI: InChI=1S/C24H28N6O3/c1-29-13-17(25-11-15-6-4-3-5-7-15)20-22(29)21(28-14-27-20)23(31)26-12-16-8-9-19-18(10-16)30(2)24(32)33-19/h8-10,13-15,25H,3-7,11-12H2,1-2H3,(H,26,31)
• InChIKey: ARFQFMSKMOTRGV-UHFFFAOYSA-N
• XLogP: 3.34
• TPSA: 106.98 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	448.53
LogP ≤ 5	3.34
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 7-(cyclohexylmethylamino)-5-methyl-N-[(3-methyl-2-oxo-1,3-benzoxazol-5-yl)methyl]pyrrolo[3,2-d]pyrimidine-4-carboxamide?

The IUPAC name of 7-(cyclohexylmethylamino)-5-methyl-N-[(3-methyl-2-oxo-1,3-benzoxazol-5-yl)methyl]pyrrolo[3,2-d]pyrimidine-4-carboxamide (CID 91349676) is 7-(cyclohexylmethylamino)-5-methyl-N-[(3-methyl-2-oxo-1,3-benzoxazol-5-yl)methyl]pyrrolo[3,2-d]pyrimidine-4-carboxamide.

What is the SMILES notation for 7-(cyclohexylmethylamino)-5-methyl-N-[(3-methyl-2-oxo-1,3-benzoxazol-5-yl)methyl]pyrrolo[3,2-d]pyrimidine-4-carboxamide?

The canonical SMILES for 7-(cyclohexylmethylamino)-5-methyl-N-[(3-methyl-2-oxo-1,3-benzoxazol-5-yl)methyl]pyrrolo[3,2-d]pyrimidine-4-carboxamide is Cn1cc(NCC2CCCCC2)c2ncnc(C(=O)NCc3ccc4oc(=O)n(C)c4c3)c21.

What is the InChIKey of 7-(cyclohexylmethylamino)-5-methyl-N-[(3-methyl-2-oxo-1,3-benzoxazol-5-yl)methyl]pyrrolo[3,2-d]pyrimidine-4-carboxamide?

The InChIKey is ARFQFMSKMOTRGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28N6O3/c1-29-13-17(25-11-15-6-4-3-5-7-15)20-22(29)21(28-14-27-20)23(31)26-12-16-8-9-19-18(10-16)30(2)24(32)33-19/h8-10,13-15,25H,3-7,11-12H2,1-2H3,(H,26,31).

What are the key properties of 7-(cyclohexylmethylamino)-5-methyl-N-[(3-methyl-2-oxo-1,3-benzoxazol-5-yl)methyl]pyrrolo[3,2-d]pyrimidine-4-carboxamide?

7-(cyclohexylmethylamino)-5-methyl-N-[(3-methyl-2-oxo-1,3-benzoxazol-5-yl)methyl]pyrrolo[3,2-d]pyrimidine-4-carboxamide has a molecular weight of 448.53 g/mol, XLogP of 3.34, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 7-(cyclohexylmethylamino)-5-methyl-N-[(3-methyl-2-oxo-1,3-benzoxazol-5-yl)methyl]pyrrolo[3,2-d]pyrimidine-4-carboxamide is sourced from PubChem (CID 91349676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).