N-(2-chloro-3,5-dimethoxyphenyl)-N-[[1-[dimethylamino(dihydroxy)-λ4-sulfanyl]imidazol-2-yl]methyl]-3-(1-methylpyrazol-4-yl)pyrido[2,3-b]pyrazin-6-amine

C25H28ClN9O4S — CID 123549257

About N-(2-chloro-3,5-dimethoxyphenyl)-N-[[1-[dimethylamino(dihydroxy)-λ4-sulfanyl]imidazol-2-yl]methyl]-3-(1-methylpyrazol-4-yl)pyrido[2,3-b]pyrazin-6-amine

N-(2-chloro-3,5-dimethoxyphenyl)-N-[[1-[dimethylamino(dihydroxy)-λ4-sulfanyl]imidazol-2-yl]methyl]-3-(1-methylpyrazol-4-yl)pyrido[2,3-b]pyrazin-6-amine (PubChem CID 123549257) has the molecular formula C25H28ClN9O4S and a molecular weight of 586.08 g/mol. Its IUPAC name is N-(2-chloro-3,5-dimethoxyphenyl)-N-[[1-[dimethylamino(dihydroxy)-λ4-sulfanyl]imidazol-2-yl]methyl]-3-(1-methylpyrazol-4-yl)pyrido[2,3-b]pyrazin-6-amine.

Molecular Properties

• Compound Name: N-(2-chloro-3,5-dimethoxyphenyl)-N-[[1-[dimethylamino(dihydroxy)-λ4-sulfanyl]imidazol-2-yl]methyl]-3-(1-methylpyrazol-4-yl)pyrido[2,3-b]pyrazin-6-amine
• PubChem CID: 123549257
• Molecular Formula: C25H28ClN9O4S
• Molecular Weight: 586.08 g/mol
• Exact Mass: 585.17
• IUPAC Name: N-(2-chloro-3,5-dimethoxyphenyl)-N-[[1-[dimethylamino(dihydroxy)-λ4-sulfanyl]imidazol-2-yl]methyl]-3-(1-methylpyrazol-4-yl)pyrido[2,3-b]pyrazin-6-amine
• SMILES: COc1cc(OC)c(Cl)c(N(Cc2nccn2S(O)(O)N(C)C)c2ccc3ncc(-c4cnn(C)c4)nc3n2)c1
• InChI: InChI=1S/C25H28ClN9O4S/c1-32(2)40(36,37)35-9-8-27-23(35)15-34(20-10-17(38-4)11-21(39-5)24(20)26)22-7-6-18-25(31-22)30-19(13-28-18)16-12-29-33(3)14-16/h6-14,36-37H,15H2,1-5H3
• InChIKey: FYCCMLWBTWRTQT-UHFFFAOYSA-N
• XLogP: 4.62
• TPSA: 139.71 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 13
• Rotatable Bonds: 9
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	586.08
LogP ≤ 5	4.62
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	13

Frequently Asked Questions

What is the IUPAC name of N-(2-chloro-3,5-dimethoxyphenyl)-N-[[1-[dimethylamino(dihydroxy)-λ4-sulfanyl]imidazol-2-yl]methyl]-3-(1-methylpyrazol-4-yl)pyrido[2,3-b]pyrazin-6-amine?

The IUPAC name of N-(2-chloro-3,5-dimethoxyphenyl)-N-[[1-[dimethylamino(dihydroxy)-λ4-sulfanyl]imidazol-2-yl]methyl]-3-(1-methylpyrazol-4-yl)pyrido[2,3-b]pyrazin-6-amine (CID 123549257) is N-(2-chloro-3,5-dimethoxyphenyl)-N-[[1-[dimethylamino(dihydroxy)-λ4-sulfanyl]imidazol-2-yl]methyl]-3-(1-methylpyrazol-4-yl)pyrido[2,3-b]pyrazin-6-amine.

What is the SMILES notation for N-(2-chloro-3,5-dimethoxyphenyl)-N-[[1-[dimethylamino(dihydroxy)-λ4-sulfanyl]imidazol-2-yl]methyl]-3-(1-methylpyrazol-4-yl)pyrido[2,3-b]pyrazin-6-amine?

The canonical SMILES for N-(2-chloro-3,5-dimethoxyphenyl)-N-[[1-[dimethylamino(dihydroxy)-λ4-sulfanyl]imidazol-2-yl]methyl]-3-(1-methylpyrazol-4-yl)pyrido[2,3-b]pyrazin-6-amine is COc1cc(OC)c(Cl)c(N(Cc2nccn2S(O)(O)N(C)C)c2ccc3ncc(-c4cnn(C)c4)nc3n2)c1.

What is the InChIKey of N-(2-chloro-3,5-dimethoxyphenyl)-N-[[1-[dimethylamino(dihydroxy)-λ4-sulfanyl]imidazol-2-yl]methyl]-3-(1-methylpyrazol-4-yl)pyrido[2,3-b]pyrazin-6-amine?

The InChIKey is FYCCMLWBTWRTQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28ClN9O4S/c1-32(2)40(36,37)35-9-8-27-23(35)15-34(20-10-17(38-4)11-21(39-5)24(20)26)22-7-6-18-25(31-22)30-19(13-28-18)16-12-29-33(3)14-16/h6-14,36-37H,15H2,1-5H3.

What are the key properties of N-(2-chloro-3,5-dimethoxyphenyl)-N-[[1-[dimethylamino(dihydroxy)-λ4-sulfanyl]imidazol-2-yl]methyl]-3-(1-methylpyrazol-4-yl)pyrido[2,3-b]pyrazin-6-amine?

N-(2-chloro-3,5-dimethoxyphenyl)-N-[[1-[dimethylamino(dihydroxy)-λ4-sulfanyl]imidazol-2-yl]methyl]-3-(1-methylpyrazol-4-yl)pyrido[2,3-b]pyrazin-6-amine has a molecular weight of 586.08 g/mol, XLogP of 4.62, 9 rotatable bonds, 2 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for N-(2-chloro-3,5-dimethoxyphenyl)-N-[[1-[dimethylamino(dihydroxy)-λ4-sulfanyl]imidazol-2-yl]methyl]-3-(1-methylpyrazol-4-yl)pyrido[2,3-b]pyrazin-6-amine is sourced from PubChem (CID 123549257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).