[3-[2-[2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]-5-(prop-2-enoylamino)anilino]pyrimidin-4-yl]-1-methylindol-5-yl]methanesulfonic acid

C34H42N8O5S — CID 138648279

About [3-[2-[2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]-5-(prop-2-enoylamino)anilino]pyrimidin-4-yl]-1-methylindol-5-yl]methanesulfonic acid

[3-[2-[2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]-5-(prop-2-enoylamino)anilino]pyrimidin-4-yl]-1-methylindol-5-yl]methanesulfonic acid (PubChem CID 138648279) has the molecular formula C34H42N8O5S and a molecular weight of 674.83 g/mol. Its IUPAC name is [3-[2-[2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]-5-(prop-2-enoylamino)anilino]pyrimidin-4-yl]-1-methylindol-5-yl]methanesulfonic acid.

Molecular Properties

• Compound Name: [3-[2-[2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]-5-(prop-2-enoylamino)anilino]pyrimidin-4-yl]-1-methylindol-5-yl]methanesulfonic acid
• PubChem CID: 138648279
• Molecular Formula: C34H42N8O5S
• Molecular Weight: 674.83 g/mol
• Exact Mass: 674.30
• IUPAC Name: [3-[2-[2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]-5-(prop-2-enoylamino)anilino]pyrimidin-4-yl]-1-methylindol-5-yl]methanesulfonic acid
• SMILES: C=CC(=O)Nc1cc(Nc2nccc(-c3cn(C)c4ccc(CS(=O)(=O)O)cc34)n2)c(OC)cc1N1CCC(N2CCN(C)CC2)CC1
• InChI: InChI=1S/C34H42N8O5S/c1-5-33(43)36-28-19-29(32(47-4)20-31(28)42-12-9-24(10-13-42)41-16-14-39(2)15-17-41)38-34-35-11-8-27(37-34)26-21-40(3)30-7-6-23(18-25(26)30)22-48(44,45)46/h5-8,11,18-21,24H,1,9-10,12-17,22H2,2-4H3,(H,36,43)(H,35,37,38)(H,44,45,46)
• InChIKey: SZKBMMVNBIMBFH-UHFFFAOYSA-N
• XLogP: 4.12
• TPSA: 145.16 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 10
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	674.83
LogP ≤ 5	4.12
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [3-[2-[2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]-5-(prop-2-enoylamino)anilino]pyrimidin-4-yl]-1-methylindol-5-yl]methanesulfonic acid?

The IUPAC name of [3-[2-[2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]-5-(prop-2-enoylamino)anilino]pyrimidin-4-yl]-1-methylindol-5-yl]methanesulfonic acid (CID 138648279) is [3-[2-[2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]-5-(prop-2-enoylamino)anilino]pyrimidin-4-yl]-1-methylindol-5-yl]methanesulfonic acid.

What is the SMILES notation for [3-[2-[2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]-5-(prop-2-enoylamino)anilino]pyrimidin-4-yl]-1-methylindol-5-yl]methanesulfonic acid?

The canonical SMILES for [3-[2-[2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]-5-(prop-2-enoylamino)anilino]pyrimidin-4-yl]-1-methylindol-5-yl]methanesulfonic acid is C=CC(=O)Nc1cc(Nc2nccc(-c3cn(C)c4ccc(CS(=O)(=O)O)cc34)n2)c(OC)cc1N1CCC(N2CCN(C)CC2)CC1.

What is the InChIKey of [3-[2-[2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]-5-(prop-2-enoylamino)anilino]pyrimidin-4-yl]-1-methylindol-5-yl]methanesulfonic acid?

The InChIKey is SZKBMMVNBIMBFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H42N8O5S/c1-5-33(43)36-28-19-29(32(47-4)20-31(28)42-12-9-24(10-13-42)41-16-14-39(2)15-17-41)38-34-35-11-8-27(37-34)26-21-40(3)30-7-6-23(18-25(26)30)22-48(44,45)46/h5-8,11,18-21,24H,1,9-10,12-17,22H2,2-4H3,(H,36,43)(H,35,37,38)(H,44,45,46).

What are the key properties of [3-[2-[2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]-5-(prop-2-enoylamino)anilino]pyrimidin-4-yl]-1-methylindol-5-yl]methanesulfonic acid?

[3-[2-[2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]-5-(prop-2-enoylamino)anilino]pyrimidin-4-yl]-1-methylindol-5-yl]methanesulfonic acid has a molecular weight of 674.83 g/mol, XLogP of 4.12, 10 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for [3-[2-[2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]-5-(prop-2-enoylamino)anilino]pyrimidin-4-yl]-1-methylindol-5-yl]methanesulfonic acid is sourced from PubChem (CID 138648279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).