N-[4-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]-2-methoxy-5-nitrophenyl]-4-(3,3-dimethyl-2H-pyrrolo[3,2-b]pyridin-1-yl)-1,3,5-triazin-2-amine

C25H31N9O3 — CID 162728709

About N-[4-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]-2-methoxy-5-nitrophenyl]-4-(3,3-dimethyl-2H-pyrrolo[3,2-b]pyridin-1-yl)-1,3,5-triazin-2-amine

N-[4-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]-2-methoxy-5-nitrophenyl]-4-(3,3-dimethyl-2H-pyrrolo[3,2-b]pyridin-1-yl)-1,3,5-triazin-2-amine (PubChem CID 162728709) has the molecular formula C25H31N9O3 and a molecular weight of 505.58 g/mol. Its IUPAC name is N-[4-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]-2-methoxy-5-nitrophenyl]-4-(3,3-dimethyl-2H-pyrrolo[3,2-b]pyridin-1-yl)-1,3,5-triazin-2-amine.

Molecular Properties

• Compound Name: N-[4-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]-2-methoxy-5-nitrophenyl]-4-(3,3-dimethyl-2H-pyrrolo[3,2-b]pyridin-1-yl)-1,3,5-triazin-2-amine
• PubChem CID: 162728709
• Molecular Formula: C25H31N9O3
• Molecular Weight: 505.58 g/mol
• Exact Mass: 505.25
• IUPAC Name: N-[4-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]-2-methoxy-5-nitrophenyl]-4-(3,3-dimethyl-2H-pyrrolo[3,2-b]pyridin-1-yl)-1,3,5-triazin-2-amine
• SMILES: COc1cc(N2CC[C@@H](N(C)C)C2)c([N+](=O)[O-])cc1Nc1ncnc(N2CC(C)(C)c3ncccc32)n1
• InChI: InChI=1S/C25H31N9O3/c1-25(2)14-33(18-7-6-9-26-22(18)25)24-28-15-27-23(30-24)29-17-11-20(34(35)36)19(12-21(17)37-5)32-10-8-16(13-32)31(3)4/h6-7,9,11-12,15-16H,8,10,13-14H2,1-5H3,(H,27,28,29,30)/t16-/m1/s1
• InChIKey: ANFXGTHPPCVUEE-MRXNPFEDSA-N
• XLogP: 3.50
• TPSA: 125.68 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	505.58
LogP ≤ 5	3.50
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 N-[4-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]-2-methoxy-5-nitrophenyl]-4-(3,3-dimethyl-2H-pyrrolo[3,2-b]pyridin-1-yl)-1,3,5-triazin-2-amine?

The IUPAC name of N-[4-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]-2-methoxy-5-nitrophenyl]-4-(3,3-dimethyl-2H-pyrrolo[3,2-b]pyridin-1-yl)-1,3,5-triazin-2-amine (CID 162728709) is N-[4-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]-2-methoxy-5-nitrophenyl]-4-(3,3-dimethyl-2H-pyrrolo[3,2-b]pyridin-1-yl)-1,3,5-triazin-2-amine.

What is the SMILES notation for N-[4-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]-2-methoxy-5-nitrophenyl]-4-(3,3-dimethyl-2H-pyrrolo[3,2-b]pyridin-1-yl)-1,3,5-triazin-2-amine?

The canonical SMILES for N-[4-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]-2-methoxy-5-nitrophenyl]-4-(3,3-dimethyl-2H-pyrrolo[3,2-b]pyridin-1-yl)-1,3,5-triazin-2-amine is COc1cc(N2CC[C@@H](N(C)C)C2)c([N+](=O)[O-])cc1Nc1ncnc(N2CC(C)(C)c3ncccc32)n1.

What is the InChIKey of N-[4-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]-2-methoxy-5-nitrophenyl]-4-(3,3-dimethyl-2H-pyrrolo[3,2-b]pyridin-1-yl)-1,3,5-triazin-2-amine?

The InChIKey is ANFXGTHPPCVUEE-MRXNPFEDSA-N. The full InChI is InChI=1S/C25H31N9O3/c1-25(2)14-33(18-7-6-9-26-22(18)25)24-28-15-27-23(30-24)29-17-11-20(34(35)36)19(12-21(17)37-5)32-10-8-16(13-32)31(3)4/h6-7,9,11-12,15-16H,8,10,13-14H2,1-5H3,(H,27,28,29,30)/t16-/m1/s1.

What are the key properties of N-[4-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]-2-methoxy-5-nitrophenyl]-4-(3,3-dimethyl-2H-pyrrolo[3,2-b]pyridin-1-yl)-1,3,5-triazin-2-amine?

N-[4-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]-2-methoxy-5-nitrophenyl]-4-(3,3-dimethyl-2H-pyrrolo[3,2-b]pyridin-1-yl)-1,3,5-triazin-2-amine has a molecular weight of 505.58 g/mol, XLogP of 3.50, 7 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]-2-methoxy-5-nitrophenyl]-4-(3,3-dimethyl-2H-pyrrolo[3,2-b]pyridin-1-yl)-1,3,5-triazin-2-amine is sourced from PubChem (CID 162728709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).