2-[4-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]-2-methyl-5-nitroanilino]-4-(9-oxa-1-azatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraen-3-yl)pyrimidine-5-carbonitrile

C28H28N8O3 — CID 129222198

About 2-[4-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]-2-methyl-5-nitroanilino]-4-(9-oxa-1-azatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraen-3-yl)pyrimidine-5-carbonitrile

2-[4-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]-2-methyl-5-nitroanilino]-4-(9-oxa-1-azatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraen-3-yl)pyrimidine-5-carbonitrile (PubChem CID 129222198) has the molecular formula C28H28N8O3 and a molecular weight of 524.59 g/mol. Its IUPAC name is 2-[4-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]-2-methyl-5-nitroanilino]-4-(9-oxa-1-azatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraen-3-yl)pyrimidine-5-carbonitrile.

Molecular Properties

• Compound Name: 2-[4-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]-2-methyl-5-nitroanilino]-4-(9-oxa-1-azatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraen-3-yl)pyrimidine-5-carbonitrile
• PubChem CID: 129222198
• Molecular Formula: C28H28N8O3
• Molecular Weight: 524.59 g/mol
• Exact Mass: 524.23
• IUPAC Name: 2-[4-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]-2-methyl-5-nitroanilino]-4-(9-oxa-1-azatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraen-3-yl)pyrimidine-5-carbonitrile
• SMILES: Cc1cc(N2CC[C@@H](N(C)C)C2)c([N+](=O)[O-])cc1Nc1ncc(C#N)c(-c2cn3c4c(cccc24)OCC3)n1
• InChI: InChI=1S/C28H28N8O3/c1-17-11-23(34-8-7-19(15-34)33(2)3)24(36(37)38)12-22(17)31-28-30-14-18(13-29)26(32-28)21-16-35-9-10-39-25-6-4-5-20(21)27(25)35/h4-6,11-12,14,16,19H,7-10,15H2,1-3H3,(H,30,31,32)/t19-/m1/s1
• InChIKey: AOWBOGCEACONIO-LJQANCHMSA-N
• XLogP: 4.46
• TPSA: 125.38 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 6
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	524.59
LogP ≤ 5	4.46
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]-2-methyl-5-nitroanilino]-4-(9-oxa-1-azatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraen-3-yl)pyrimidine-5-carbonitrile?

The IUPAC name of 2-[4-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]-2-methyl-5-nitroanilino]-4-(9-oxa-1-azatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraen-3-yl)pyrimidine-5-carbonitrile (CID 129222198) is 2-[4-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]-2-methyl-5-nitroanilino]-4-(9-oxa-1-azatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraen-3-yl)pyrimidine-5-carbonitrile.

What is the SMILES notation for 2-[4-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]-2-methyl-5-nitroanilino]-4-(9-oxa-1-azatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraen-3-yl)pyrimidine-5-carbonitrile?

The canonical SMILES for 2-[4-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]-2-methyl-5-nitroanilino]-4-(9-oxa-1-azatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraen-3-yl)pyrimidine-5-carbonitrile is Cc1cc(N2CC[C@@H](N(C)C)C2)c([N+](=O)[O-])cc1Nc1ncc(C#N)c(-c2cn3c4c(cccc24)OCC3)n1.

What is the InChIKey of 2-[4-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]-2-methyl-5-nitroanilino]-4-(9-oxa-1-azatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraen-3-yl)pyrimidine-5-carbonitrile?

The InChIKey is AOWBOGCEACONIO-LJQANCHMSA-N. The full InChI is InChI=1S/C28H28N8O3/c1-17-11-23(34-8-7-19(15-34)33(2)3)24(36(37)38)12-22(17)31-28-30-14-18(13-29)26(32-28)21-16-35-9-10-39-25-6-4-5-20(21)27(25)35/h4-6,11-12,14,16,19H,7-10,15H2,1-3H3,(H,30,31,32)/t19-/m1/s1.

What are the key properties of 2-[4-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]-2-methyl-5-nitroanilino]-4-(9-oxa-1-azatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraen-3-yl)pyrimidine-5-carbonitrile?

2-[4-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]-2-methyl-5-nitroanilino]-4-(9-oxa-1-azatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraen-3-yl)pyrimidine-5-carbonitrile has a molecular weight of 524.59 g/mol, XLogP of 4.46, 6 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]-2-methyl-5-nitroanilino]-4-(9-oxa-1-azatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraen-3-yl)pyrimidine-5-carbonitrile is sourced from PubChem (CID 129222198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).