1-N-[4-[5-(1-tert-butylpyrazol-4-yl)-3,3-dimethyl-2H-pyrrolo[3,2-b]pyridin-1-yl]pyrimidin-2-yl]-4-N-[2-(dimethylamino)ethyl]-2-methoxy-4-N-methyl-5-nitrobenzene-1,4-diamine

C32H42N10O3 — CID 175729030

About 1-N-[4-[5-(1-tert-butylpyrazol-4-yl)-3,3-dimethyl-2H-pyrrolo[3,2-b]pyridin-1-yl]pyrimidin-2-yl]-4-N-[2-(dimethylamino)ethyl]-2-methoxy-4-N-methyl-5-nitrobenzene-1,4-diamine

1-N-[4-[5-(1-tert-butylpyrazol-4-yl)-3,3-dimethyl-2H-pyrrolo[3,2-b]pyridin-1-yl]pyrimidin-2-yl]-4-N-[2-(dimethylamino)ethyl]-2-methoxy-4-N-methyl-5-nitrobenzene-1,4-diamine (PubChem CID 175729030) has the molecular formula C32H42N10O3 and a molecular weight of 614.76 g/mol. Its IUPAC name is 1-N-[4-[5-(1-tert-butylpyrazol-4-yl)-3,3-dimethyl-2H-pyrrolo[3,2-b]pyridin-1-yl]pyrimidin-2-yl]-4-N-[2-(dimethylamino)ethyl]-2-methoxy-4-N-methyl-5-nitrobenzene-1,4-diamine.

Molecular Properties

• Compound Name: 1-N-[4-[5-(1-tert-butylpyrazol-4-yl)-3,3-dimethyl-2H-pyrrolo[3,2-b]pyridin-1-yl]pyrimidin-2-yl]-4-N-[2-(dimethylamino)ethyl]-2-methoxy-4-N-methyl-5-nitrobenzene-1,4-diamine
• PubChem CID: 175729030
• Molecular Formula: C32H42N10O3
• Molecular Weight: 614.76 g/mol
• Exact Mass: 614.34
• IUPAC Name: 1-N-[4-[5-(1-tert-butylpyrazol-4-yl)-3,3-dimethyl-2H-pyrrolo[3,2-b]pyridin-1-yl]pyrimidin-2-yl]-4-N-[2-(dimethylamino)ethyl]-2-methoxy-4-N-methyl-5-nitrobenzene-1,4-diamine
• SMILES: COc1cc(N(C)CCN(C)C)c([N+](=O)[O-])cc1Nc1nccc(N2CC(C)(C)c3nc(-c4cnn(C(C)(C)C)c4)ccc32)n1
• InChI: InChI=1S/C32H42N10O3/c1-31(2,3)41-19-21(18-34-41)22-10-11-24-29(35-22)32(4,5)20-40(24)28-12-13-33-30(37-28)36-23-16-26(42(43)44)25(17-27(23)45-9)39(8)15-14-38(6)7/h10-13,16-19H,14-15,20H2,1-9H3,(H,33,36,37)
• InChIKey: OXNSZZJATOOASQ-UHFFFAOYSA-N
• XLogP: 5.58
• TPSA: 130.61 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 12
• Rotatable Bonds: 10
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	614.76
LogP ≤ 5	5.58
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	12

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 1-N-[4-[5-(1-tert-butylpyrazol-4-yl)-3,3-dimethyl-2H-pyrrolo[3,2-b]pyridin-1-yl]pyrimidin-2-yl]-4-N-[2-(dimethylamino)ethyl]-2-methoxy-4-N-methyl-5-nitrobenzene-1,4-diamine?

The IUPAC name of 1-N-[4-[5-(1-tert-butylpyrazol-4-yl)-3,3-dimethyl-2H-pyrrolo[3,2-b]pyridin-1-yl]pyrimidin-2-yl]-4-N-[2-(dimethylamino)ethyl]-2-methoxy-4-N-methyl-5-nitrobenzene-1,4-diamine (CID 175729030) is 1-N-[4-[5-(1-tert-butylpyrazol-4-yl)-3,3-dimethyl-2H-pyrrolo[3,2-b]pyridin-1-yl]pyrimidin-2-yl]-4-N-[2-(dimethylamino)ethyl]-2-methoxy-4-N-methyl-5-nitrobenzene-1,4-diamine.

What is the SMILES notation for 1-N-[4-[5-(1-tert-butylpyrazol-4-yl)-3,3-dimethyl-2H-pyrrolo[3,2-b]pyridin-1-yl]pyrimidin-2-yl]-4-N-[2-(dimethylamino)ethyl]-2-methoxy-4-N-methyl-5-nitrobenzene-1,4-diamine?

The canonical SMILES for 1-N-[4-[5-(1-tert-butylpyrazol-4-yl)-3,3-dimethyl-2H-pyrrolo[3,2-b]pyridin-1-yl]pyrimidin-2-yl]-4-N-[2-(dimethylamino)ethyl]-2-methoxy-4-N-methyl-5-nitrobenzene-1,4-diamine is COc1cc(N(C)CCN(C)C)c([N+](=O)[O-])cc1Nc1nccc(N2CC(C)(C)c3nc(-c4cnn(C(C)(C)C)c4)ccc32)n1.

What is the InChIKey of 1-N-[4-[5-(1-tert-butylpyrazol-4-yl)-3,3-dimethyl-2H-pyrrolo[3,2-b]pyridin-1-yl]pyrimidin-2-yl]-4-N-[2-(dimethylamino)ethyl]-2-methoxy-4-N-methyl-5-nitrobenzene-1,4-diamine?

The InChIKey is OXNSZZJATOOASQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H42N10O3/c1-31(2,3)41-19-21(18-34-41)22-10-11-24-29(35-22)32(4,5)20-40(24)28-12-13-33-30(37-28)36-23-16-26(42(43)44)25(17-27(23)45-9)39(8)15-14-38(6)7/h10-13,16-19H,14-15,20H2,1-9H3,(H,33,36,37).

What are the key properties of 1-N-[4-[5-(1-tert-butylpyrazol-4-yl)-3,3-dimethyl-2H-pyrrolo[3,2-b]pyridin-1-yl]pyrimidin-2-yl]-4-N-[2-(dimethylamino)ethyl]-2-methoxy-4-N-methyl-5-nitrobenzene-1,4-diamine?

1-N-[4-[5-(1-tert-butylpyrazol-4-yl)-3,3-dimethyl-2H-pyrrolo[3,2-b]pyridin-1-yl]pyrimidin-2-yl]-4-N-[2-(dimethylamino)ethyl]-2-methoxy-4-N-methyl-5-nitrobenzene-1,4-diamine has a molecular weight of 614.76 g/mol, XLogP of 5.58, 10 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 1-N-[4-[5-(1-tert-butylpyrazol-4-yl)-3,3-dimethyl-2H-pyrrolo[3,2-b]pyridin-1-yl]pyrimidin-2-yl]-4-N-[2-(dimethylamino)ethyl]-2-methoxy-4-N-methyl-5-nitrobenzene-1,4-diamine is sourced from PubChem (CID 175729030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).