[3-[2-[2-methoxy-4-(2-morpholin-4-ylethoxy)-5-(prop-2-enoylamino)anilino]pyrimidin-4-yl]-1-methylindol-6-yl]methanesulfonic acid

C30H34N6O7S — CID 138647757

About [3-[2-[2-methoxy-4-(2-morpholin-4-ylethoxy)-5-(prop-2-enoylamino)anilino]pyrimidin-4-yl]-1-methylindol-6-yl]methanesulfonic acid

[3-[2-[2-methoxy-4-(2-morpholin-4-ylethoxy)-5-(prop-2-enoylamino)anilino]pyrimidin-4-yl]-1-methylindol-6-yl]methanesulfonic acid (PubChem CID 138647757) has the molecular formula C30H34N6O7S and a molecular weight of 622.70 g/mol. Its IUPAC name is [3-[2-[2-methoxy-4-(2-morpholin-4-ylethoxy)-5-(prop-2-enoylamino)anilino]pyrimidin-4-yl]-1-methylindol-6-yl]methanesulfonic acid.

Molecular Properties

• Compound Name: [3-[2-[2-methoxy-4-(2-morpholin-4-ylethoxy)-5-(prop-2-enoylamino)anilino]pyrimidin-4-yl]-1-methylindol-6-yl]methanesulfonic acid
• PubChem CID: 138647757
• Molecular Formula: C30H34N6O7S
• Molecular Weight: 622.70 g/mol
• Exact Mass: 622.22
• IUPAC Name: [3-[2-[2-methoxy-4-(2-morpholin-4-ylethoxy)-5-(prop-2-enoylamino)anilino]pyrimidin-4-yl]-1-methylindol-6-yl]methanesulfonic acid
• SMILES: C=CC(=O)Nc1cc(Nc2nccc(-c3cn(C)c4cc(CS(=O)(=O)O)ccc34)n2)c(OC)cc1OCCN1CCOCC1
• InChI: InChI=1S/C30H34N6O7S/c1-4-29(37)32-25-16-24(27(41-3)17-28(25)43-14-11-36-9-12-42-13-10-36)34-30-31-8-7-23(33-30)22-18-35(2)26-15-20(5-6-21(22)26)19-44(38,39)40/h4-8,15-18H,1,9-14,19H2,2-3H3,(H,32,37)(H,31,33,34)(H,38,39,40)
• InChIKey: CXWIXKAKWWHGFL-UHFFFAOYSA-N
• XLogP: 3.61
• TPSA: 157.14 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 12
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	622.70
LogP ≤ 5	3.61
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-(2-morpholin-4-ylethoxy)-5-(prop-2-enoylamino)anilino]pyrimidin-4-yl]-1-methylindol-6-yl]methanesulfonic acid?

The IUPAC name of [3-[2-[2-methoxy-4-(2-morpholin-4-ylethoxy)-5-(prop-2-enoylamino)anilino]pyrimidin-4-yl]-1-methylindol-6-yl]methanesulfonic acid (CID 138647757) is [3-[2-[2-methoxy-4-(2-morpholin-4-ylethoxy)-5-(prop-2-enoylamino)anilino]pyrimidin-4-yl]-1-methylindol-6-yl]methanesulfonic acid.

What is the SMILES notation for [3-[2-[2-methoxy-4-(2-morpholin-4-ylethoxy)-5-(prop-2-enoylamino)anilino]pyrimidin-4-yl]-1-methylindol-6-yl]methanesulfonic acid?

The canonical SMILES for [3-[2-[2-methoxy-4-(2-morpholin-4-ylethoxy)-5-(prop-2-enoylamino)anilino]pyrimidin-4-yl]-1-methylindol-6-yl]methanesulfonic acid is C=CC(=O)Nc1cc(Nc2nccc(-c3cn(C)c4cc(CS(=O)(=O)O)ccc34)n2)c(OC)cc1OCCN1CCOCC1.

What is the InChIKey of [3-[2-[2-methoxy-4-(2-morpholin-4-ylethoxy)-5-(prop-2-enoylamino)anilino]pyrimidin-4-yl]-1-methylindol-6-yl]methanesulfonic acid?

The InChIKey is CXWIXKAKWWHGFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H34N6O7S/c1-4-29(37)32-25-16-24(27(41-3)17-28(25)43-14-11-36-9-12-42-13-10-36)34-30-31-8-7-23(33-30)22-18-35(2)26-15-20(5-6-21(22)26)19-44(38,39)40/h4-8,15-18H,1,9-14,19H2,2-3H3,(H,32,37)(H,31,33,34)(H,38,39,40).

What are the key properties of [3-[2-[2-methoxy-4-(2-morpholin-4-ylethoxy)-5-(prop-2-enoylamino)anilino]pyrimidin-4-yl]-1-methylindol-6-yl]methanesulfonic acid?

[3-[2-[2-methoxy-4-(2-morpholin-4-ylethoxy)-5-(prop-2-enoylamino)anilino]pyrimidin-4-yl]-1-methylindol-6-yl]methanesulfonic acid has a molecular weight of 622.70 g/mol, XLogP of 3.61, 12 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-(2-morpholin-4-ylethoxy)-5-(prop-2-enoylamino)anilino]pyrimidin-4-yl]-1-methylindol-6-yl]methanesulfonic acid is sourced from PubChem (CID 138647757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).