[8-(6-amino-2-pyridinyl)-2-[3-methyl-4-(4-methylpiperazin-1-yl)anilino]-6,7-dihydro-5H-pyrido[2,3-d]pyrimidin-5-yl]methanol;methylsulfanylmethane

C27H38N8OS — CID 176715236

About [8-(6-amino-2-pyridinyl)-2-[3-methyl-4-(4-methylpiperazin-1-yl)anilino]-6,7-dihydro-5H-pyrido[2,3-d]pyrimidin-5-yl]methanol;methylsulfanylmethane

[8-(6-amino-2-pyridinyl)-2-[3-methyl-4-(4-methylpiperazin-1-yl)anilino]-6,7-dihydro-5H-pyrido[2,3-d]pyrimidin-5-yl]methanol;methylsulfanylmethane (PubChem CID 176715236) has the molecular formula C27H38N8OS and a molecular weight of 522.72 g/mol. Its IUPAC name is [8-(6-amino-2-pyridinyl)-2-[3-methyl-4-(4-methylpiperazin-1-yl)anilino]-6,7-dihydro-5H-pyrido[2,3-d]pyrimidin-5-yl]methanol;methylsulfanylmethane.

Molecular Properties

• Compound Name: [8-(6-amino-2-pyridinyl)-2-[3-methyl-4-(4-methylpiperazin-1-yl)anilino]-6,7-dihydro-5H-pyrido[2,3-d]pyrimidin-5-yl]methanol;methylsulfanylmethane
• PubChem CID: 176715236
• Molecular Formula: C27H38N8OS
• Molecular Weight: 522.72 g/mol
• Exact Mass: 522.29
• IUPAC Name: [8-(6-amino-2-pyridinyl)-2-[3-methyl-4-(4-methylpiperazin-1-yl)anilino]-6,7-dihydro-5H-pyrido[2,3-d]pyrimidin-5-yl]methanol;methylsulfanylmethane
• SMILES: CSC.Cc1cc(Nc2ncc3c(n2)N(c2cccc(N)n2)CCC3CO)ccc1N1CCN(C)CC1
• InChI: InChI=1S/C25H32N8O.C2H6S/c1-17-14-19(6-7-21(17)32-12-10-31(2)11-13-32)28-25-27-15-20-18(16-34)8-9-33(24(20)30-25)23-5-3-4-22(26)29-23;1-3-2/h3-7,14-15,18,34H,8-13,16H2,1-2H3,(H2,26,29)(H,27,28,30);1-2H3
• InChIKey: WJKWZMGIGZEVRZ-UHFFFAOYSA-N
• XLogP: 3.85
• TPSA: 106.67 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 5
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	522.72
LogP ≤ 5	3.85
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [8-(6-amino-2-pyridinyl)-2-[3-methyl-4-(4-methylpiperazin-1-yl)anilino]-6,7-dihydro-5H-pyrido[2,3-d]pyrimidin-5-yl]methanol;methylsulfanylmethane?

The IUPAC name of [8-(6-amino-2-pyridinyl)-2-[3-methyl-4-(4-methylpiperazin-1-yl)anilino]-6,7-dihydro-5H-pyrido[2,3-d]pyrimidin-5-yl]methanol;methylsulfanylmethane (CID 176715236) is [8-(6-amino-2-pyridinyl)-2-[3-methyl-4-(4-methylpiperazin-1-yl)anilino]-6,7-dihydro-5H-pyrido[2,3-d]pyrimidin-5-yl]methanol;methylsulfanylmethane.

What is the SMILES notation for [8-(6-amino-2-pyridinyl)-2-[3-methyl-4-(4-methylpiperazin-1-yl)anilino]-6,7-dihydro-5H-pyrido[2,3-d]pyrimidin-5-yl]methanol;methylsulfanylmethane?

The canonical SMILES for [8-(6-amino-2-pyridinyl)-2-[3-methyl-4-(4-methylpiperazin-1-yl)anilino]-6,7-dihydro-5H-pyrido[2,3-d]pyrimidin-5-yl]methanol;methylsulfanylmethane is CSC.Cc1cc(Nc2ncc3c(n2)N(c2cccc(N)n2)CCC3CO)ccc1N1CCN(C)CC1.

What is the InChIKey of [8-(6-amino-2-pyridinyl)-2-[3-methyl-4-(4-methylpiperazin-1-yl)anilino]-6,7-dihydro-5H-pyrido[2,3-d]pyrimidin-5-yl]methanol;methylsulfanylmethane?

The InChIKey is WJKWZMGIGZEVRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H32N8O.C2H6S/c1-17-14-19(6-7-21(17)32-12-10-31(2)11-13-32)28-25-27-15-20-18(16-34)8-9-33(24(20)30-25)23-5-3-4-22(26)29-23;1-3-2/h3-7,14-15,18,34H,8-13,16H2,1-2H3,(H2,26,29)(H,27,28,30);1-2H3.

What are the key properties of [8-(6-amino-2-pyridinyl)-2-[3-methyl-4-(4-methylpiperazin-1-yl)anilino]-6,7-dihydro-5H-pyrido[2,3-d]pyrimidin-5-yl]methanol;methylsulfanylmethane?

[8-(6-amino-2-pyridinyl)-2-[3-methyl-4-(4-methylpiperazin-1-yl)anilino]-6,7-dihydro-5H-pyrido[2,3-d]pyrimidin-5-yl]methanol;methylsulfanylmethane has a molecular weight of 522.72 g/mol, XLogP of 3.85, 5 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [8-(6-amino-2-pyridinyl)-2-[3-methyl-4-(4-methylpiperazin-1-yl)anilino]-6,7-dihydro-5H-pyrido[2,3-d]pyrimidin-5-yl]methanol;methylsulfanylmethane is sourced from PubChem (CID 176715236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).