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

C28H28N8O4 — CID 118521745

About 2-[4-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]-2-methoxy-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-methoxy-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 118521745) has the molecular formula C28H28N8O4 and a molecular weight of 540.58 g/mol. Its IUPAC name is 2-[4-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]-2-methoxy-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-methoxy-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: 118521745
• Molecular Formula: C28H28N8O4
• Molecular Weight: 540.58 g/mol
• Exact Mass: 540.22
• IUPAC Name: 2-[4-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]-2-methoxy-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: COc1cc(N2CC[C@@H](N(C)C)C2)c([N+](=O)[O-])cc1Nc1ncc(C#N)c(-c2cn3c4c(cccc24)OCC3)n1
• InChI: InChI=1S/C28H28N8O4/c1-33(2)18-7-8-34(15-18)22-12-25(39-3)21(11-23(22)36(37)38)31-28-30-14-17(13-29)26(32-28)20-16-35-9-10-40-24-6-4-5-19(20)27(24)35/h4-6,11-12,14,16,18H,7-10,15H2,1-3H3,(H,30,31,32)/t18-/m1/s1
• InChIKey: FFCPRIBACIAURM-GOSISDBHSA-N
• XLogP: 4.16
• TPSA: 134.61 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 7
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	540.58
LogP ≤ 5	4.16
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'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-methoxy-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-methoxy-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 118521745) is 2-[4-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]-2-methoxy-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-methoxy-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-methoxy-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 COc1cc(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-methoxy-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 FFCPRIBACIAURM-GOSISDBHSA-N. The full InChI is InChI=1S/C28H28N8O4/c1-33(2)18-7-8-34(15-18)22-12-25(39-3)21(11-23(22)36(37)38)31-28-30-14-17(13-29)26(32-28)20-16-35-9-10-40-24-6-4-5-19(20)27(24)35/h4-6,11-12,14,16,18H,7-10,15H2,1-3H3,(H,30,31,32)/t18-/m1/s1.

What are the key properties of 2-[4-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]-2-methoxy-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-methoxy-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 540.58 g/mol, XLogP of 4.16, 7 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]-2-methoxy-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 118521745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).