1-N-(5-chloro-4-pyrazolo[1,5-a]pyridin-3-ylpyrimidin-2-yl)-4-N-[2-(diethylamino)ethyl]-2-methoxy-4-N-methyl-5-nitrobenzene-1,4-diamine;methane

C26H33ClN8O3 — CID 157319056

About 1-N-(5-chloro-4-pyrazolo[1,5-a]pyridin-3-ylpyrimidin-2-yl)-4-N-[2-(diethylamino)ethyl]-2-methoxy-4-N-methyl-5-nitrobenzene-1,4-diamine;methane

1-N-(5-chloro-4-pyrazolo[1,5-a]pyridin-3-ylpyrimidin-2-yl)-4-N-[2-(diethylamino)ethyl]-2-methoxy-4-N-methyl-5-nitrobenzene-1,4-diamine;methane (PubChem CID 157319056) has the molecular formula C26H33ClN8O3 and a molecular weight of 541.06 g/mol. Its IUPAC name is 1-N-(5-chloro-4-pyrazolo[1,5-a]pyridin-3-ylpyrimidin-2-yl)-4-N-[2-(diethylamino)ethyl]-2-methoxy-4-N-methyl-5-nitrobenzene-1,4-diamine;methane.

Molecular Properties

• Compound Name: 1-N-(5-chloro-4-pyrazolo[1,5-a]pyridin-3-ylpyrimidin-2-yl)-4-N-[2-(diethylamino)ethyl]-2-methoxy-4-N-methyl-5-nitrobenzene-1,4-diamine;methane
• PubChem CID: 157319056
• Molecular Formula: C26H33ClN8O3
• Molecular Weight: 541.06 g/mol
• Exact Mass: 540.24
• IUPAC Name: 1-N-(5-chloro-4-pyrazolo[1,5-a]pyridin-3-ylpyrimidin-2-yl)-4-N-[2-(diethylamino)ethyl]-2-methoxy-4-N-methyl-5-nitrobenzene-1,4-diamine;methane
• SMILES: C.CCN(CC)CCN(C)c1cc(OC)c(Nc2ncc(Cl)c(-c3cnn4ccccc34)n2)cc1[N+](=O)[O-]
• InChI: InChI=1S/C25H29ClN8O3.CH4/c1-5-32(6-2)12-11-31(3)21-14-23(37-4)19(13-22(21)34(35)36)29-25-27-16-18(26)24(30-25)17-15-28-33-10-8-7-9-20(17)33;/h7-10,13-16H,5-6,11-12H2,1-4H3,(H,27,29,30);1H4
• InChIKey: BDYHWOUIVLLEAX-UHFFFAOYSA-N
• XLogP: 5.52
• TPSA: 113.96 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 11
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	541.06
LogP ≤ 5	5.52
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

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-(5-chloro-4-pyrazolo[1,5-a]pyridin-3-ylpyrimidin-2-yl)-4-N-[2-(diethylamino)ethyl]-2-methoxy-4-N-methyl-5-nitrobenzene-1,4-diamine;methane?

The IUPAC name of 1-N-(5-chloro-4-pyrazolo[1,5-a]pyridin-3-ylpyrimidin-2-yl)-4-N-[2-(diethylamino)ethyl]-2-methoxy-4-N-methyl-5-nitrobenzene-1,4-diamine;methane (CID 157319056) is 1-N-(5-chloro-4-pyrazolo[1,5-a]pyridin-3-ylpyrimidin-2-yl)-4-N-[2-(diethylamino)ethyl]-2-methoxy-4-N-methyl-5-nitrobenzene-1,4-diamine;methane.

What is the SMILES notation for 1-N-(5-chloro-4-pyrazolo[1,5-a]pyridin-3-ylpyrimidin-2-yl)-4-N-[2-(diethylamino)ethyl]-2-methoxy-4-N-methyl-5-nitrobenzene-1,4-diamine;methane?

The canonical SMILES for 1-N-(5-chloro-4-pyrazolo[1,5-a]pyridin-3-ylpyrimidin-2-yl)-4-N-[2-(diethylamino)ethyl]-2-methoxy-4-N-methyl-5-nitrobenzene-1,4-diamine;methane is C.CCN(CC)CCN(C)c1cc(OC)c(Nc2ncc(Cl)c(-c3cnn4ccccc34)n2)cc1[N+](=O)[O-].

What is the InChIKey of 1-N-(5-chloro-4-pyrazolo[1,5-a]pyridin-3-ylpyrimidin-2-yl)-4-N-[2-(diethylamino)ethyl]-2-methoxy-4-N-methyl-5-nitrobenzene-1,4-diamine;methane?

The InChIKey is BDYHWOUIVLLEAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29ClN8O3.CH4/c1-5-32(6-2)12-11-31(3)21-14-23(37-4)19(13-22(21)34(35)36)29-25-27-16-18(26)24(30-25)17-15-28-33-10-8-7-9-20(17)33;/h7-10,13-16H,5-6,11-12H2,1-4H3,(H,27,29,30);1H4.

What are the key properties of 1-N-(5-chloro-4-pyrazolo[1,5-a]pyridin-3-ylpyrimidin-2-yl)-4-N-[2-(diethylamino)ethyl]-2-methoxy-4-N-methyl-5-nitrobenzene-1,4-diamine;methane?

1-N-(5-chloro-4-pyrazolo[1,5-a]pyridin-3-ylpyrimidin-2-yl)-4-N-[2-(diethylamino)ethyl]-2-methoxy-4-N-methyl-5-nitrobenzene-1,4-diamine;methane has a molecular weight of 541.06 g/mol, XLogP of 5.52, 11 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 1-N-(5-chloro-4-pyrazolo[1,5-a]pyridin-3-ylpyrimidin-2-yl)-4-N-[2-(diethylamino)ethyl]-2-methoxy-4-N-methyl-5-nitrobenzene-1,4-diamine;methane is sourced from PubChem (CID 157319056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).