N-[2-[2-(dimethylamino)ethyl-ethylamino]-5-[[4-(1-methylindol-3-yl)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]phenyl]-2-methylpropanamide

C31H38N8O — CID 166478039

About N-[2-[2-(dimethylamino)ethyl-ethylamino]-5-[[4-(1-methylindol-3-yl)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]phenyl]-2-methylpropanamide

N-[2-[2-(dimethylamino)ethyl-ethylamino]-5-[[4-(1-methylindol-3-yl)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]phenyl]-2-methylpropanamide (PubChem CID 166478039) has the molecular formula C31H38N8O and a molecular weight of 538.70 g/mol. Its IUPAC name is N-[2-[2-(dimethylamino)ethyl-ethylamino]-5-[[4-(1-methylindol-3-yl)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]phenyl]-2-methylpropanamide.

Molecular Properties

• Compound Name: N-[2-[2-(dimethylamino)ethyl-ethylamino]-5-[[4-(1-methylindol-3-yl)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]phenyl]-2-methylpropanamide
• PubChem CID: 166478039
• Molecular Formula: C31H38N8O
• Molecular Weight: 538.70 g/mol
• Exact Mass: 538.32
• IUPAC Name: N-[2-[2-(dimethylamino)ethyl-ethylamino]-5-[[4-(1-methylindol-3-yl)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]phenyl]-2-methylpropanamide
• SMILES: CCN(CCN(C)C)c1ccc(Nc2nc(-c3cn(C)c4ccccc34)c3cc[nH]c3n2)cc1NC(=O)C(C)C
• InChI: InChI=1S/C31H38N8O/c1-7-39(17-16-37(4)5)27-13-12-21(18-25(27)34-30(40)20(2)3)33-31-35-28(23-14-15-32-29(23)36-31)24-19-38(6)26-11-9-8-10-22(24)26/h8-15,18-20H,7,16-17H2,1-6H3,(H,34,40)(H2,32,33,35,36)
• InChIKey: XKMIAUJOSBYMSL-UHFFFAOYSA-N
• XLogP: 5.84
• TPSA: 94.11 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	538.70
LogP ≤ 5	5.84
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[2-[2-(dimethylamino)ethyl-ethylamino]-5-[[4-(1-methylindol-3-yl)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]phenyl]-2-methylpropanamide?

The IUPAC name of N-[2-[2-(dimethylamino)ethyl-ethylamino]-5-[[4-(1-methylindol-3-yl)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]phenyl]-2-methylpropanamide (CID 166478039) is N-[2-[2-(dimethylamino)ethyl-ethylamino]-5-[[4-(1-methylindol-3-yl)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]phenyl]-2-methylpropanamide.

What is the SMILES notation for N-[2-[2-(dimethylamino)ethyl-ethylamino]-5-[[4-(1-methylindol-3-yl)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]phenyl]-2-methylpropanamide?

The canonical SMILES for N-[2-[2-(dimethylamino)ethyl-ethylamino]-5-[[4-(1-methylindol-3-yl)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]phenyl]-2-methylpropanamide is CCN(CCN(C)C)c1ccc(Nc2nc(-c3cn(C)c4ccccc34)c3cc[nH]c3n2)cc1NC(=O)C(C)C.

What is the InChIKey of N-[2-[2-(dimethylamino)ethyl-ethylamino]-5-[[4-(1-methylindol-3-yl)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]phenyl]-2-methylpropanamide?

The InChIKey is XKMIAUJOSBYMSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H38N8O/c1-7-39(17-16-37(4)5)27-13-12-21(18-25(27)34-30(40)20(2)3)33-31-35-28(23-14-15-32-29(23)36-31)24-19-38(6)26-11-9-8-10-22(24)26/h8-15,18-20H,7,16-17H2,1-6H3,(H,34,40)(H2,32,33,35,36).

What are the key properties of N-[2-[2-(dimethylamino)ethyl-ethylamino]-5-[[4-(1-methylindol-3-yl)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]phenyl]-2-methylpropanamide?

N-[2-[2-(dimethylamino)ethyl-ethylamino]-5-[[4-(1-methylindol-3-yl)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]phenyl]-2-methylpropanamide has a molecular weight of 538.70 g/mol, XLogP of 5.84, 10 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[2-(dimethylamino)ethyl-ethylamino]-5-[[4-(1-methylindol-3-yl)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]phenyl]-2-methylpropanamide is sourced from PubChem (CID 166478039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).