N-[4-[6-chloro-5-[[dimethylamino(dihydroxy)-λ4-sulfanyl]amino]-4-methyl-3-pyridinyl]-2-pyridinyl]-2-methylpyrimidin-4-amine

C18H22ClN7O2S — CID 144889147

About N-[4-[6-chloro-5-[[dimethylamino(dihydroxy)-λ4-sulfanyl]amino]-4-methyl-3-pyridinyl]-2-pyridinyl]-2-methylpyrimidin-4-amine

N-[4-[6-chloro-5-[[dimethylamino(dihydroxy)-λ4-sulfanyl]amino]-4-methyl-3-pyridinyl]-2-pyridinyl]-2-methylpyrimidin-4-amine (PubChem CID 144889147) has the molecular formula C18H22ClN7O2S and a molecular weight of 435.94 g/mol. Its IUPAC name is N-[4-[6-chloro-5-[[dimethylamino(dihydroxy)-λ4-sulfanyl]amino]-4-methyl-3-pyridinyl]-2-pyridinyl]-2-methylpyrimidin-4-amine.

Molecular Properties

• Compound Name: N-[4-[6-chloro-5-[[dimethylamino(dihydroxy)-λ4-sulfanyl]amino]-4-methyl-3-pyridinyl]-2-pyridinyl]-2-methylpyrimidin-4-amine
• PubChem CID: 144889147
• Molecular Formula: C18H22ClN7O2S
• Molecular Weight: 435.94 g/mol
• Exact Mass: 435.12
• IUPAC Name: N-[4-[6-chloro-5-[[dimethylamino(dihydroxy)-λ4-sulfanyl]amino]-4-methyl-3-pyridinyl]-2-pyridinyl]-2-methylpyrimidin-4-amine
• SMILES: Cc1nccc(Nc2cc(-c3cnc(Cl)c(NS(O)(O)N(C)C)c3C)ccn2)n1
• InChI: InChI=1S/C18H22ClN7O2S/c1-11-14(10-22-18(19)17(11)25-29(27,28)26(3)4)13-5-7-21-16(9-13)24-15-6-8-20-12(2)23-15/h5-10,25,27-28H,1-4H3,(H,20,21,23,24)
• InChIKey: CZQXOQYGWOOUPO-UHFFFAOYSA-N
• XLogP: 4.50
• TPSA: 119.32 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	435.94
LogP ≤ 5	4.50
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[4-[6-chloro-5-[[dimethylamino(dihydroxy)-λ4-sulfanyl]amino]-4-methyl-3-pyridinyl]-2-pyridinyl]-2-methylpyrimidin-4-amine?

The IUPAC name of N-[4-[6-chloro-5-[[dimethylamino(dihydroxy)-λ4-sulfanyl]amino]-4-methyl-3-pyridinyl]-2-pyridinyl]-2-methylpyrimidin-4-amine (CID 144889147) is N-[4-[6-chloro-5-[[dimethylamino(dihydroxy)-λ4-sulfanyl]amino]-4-methyl-3-pyridinyl]-2-pyridinyl]-2-methylpyrimidin-4-amine.

What is the SMILES notation for N-[4-[6-chloro-5-[[dimethylamino(dihydroxy)-λ4-sulfanyl]amino]-4-methyl-3-pyridinyl]-2-pyridinyl]-2-methylpyrimidin-4-amine?

The canonical SMILES for N-[4-[6-chloro-5-[[dimethylamino(dihydroxy)-λ4-sulfanyl]amino]-4-methyl-3-pyridinyl]-2-pyridinyl]-2-methylpyrimidin-4-amine is Cc1nccc(Nc2cc(-c3cnc(Cl)c(NS(O)(O)N(C)C)c3C)ccn2)n1.

What is the InChIKey of N-[4-[6-chloro-5-[[dimethylamino(dihydroxy)-λ4-sulfanyl]amino]-4-methyl-3-pyridinyl]-2-pyridinyl]-2-methylpyrimidin-4-amine?

The InChIKey is CZQXOQYGWOOUPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22ClN7O2S/c1-11-14(10-22-18(19)17(11)25-29(27,28)26(3)4)13-5-7-21-16(9-13)24-15-6-8-20-12(2)23-15/h5-10,25,27-28H,1-4H3,(H,20,21,23,24).

What are the key properties of N-[4-[6-chloro-5-[[dimethylamino(dihydroxy)-λ4-sulfanyl]amino]-4-methyl-3-pyridinyl]-2-pyridinyl]-2-methylpyrimidin-4-amine?

N-[4-[6-chloro-5-[[dimethylamino(dihydroxy)-λ4-sulfanyl]amino]-4-methyl-3-pyridinyl]-2-pyridinyl]-2-methylpyrimidin-4-amine has a molecular weight of 435.94 g/mol, XLogP of 4.50, 6 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[6-chloro-5-[[dimethylamino(dihydroxy)-λ4-sulfanyl]amino]-4-methyl-3-pyridinyl]-2-pyridinyl]-2-methylpyrimidin-4-amine is sourced from PubChem (CID 144889147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).