N-[2-[2-(dimethylamino)ethyl-methylamino]-5-[[4-(7-methyl-1H-indol-3-yl)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]phenyl]propanamide

C29H34N8O — CID 166477379

About N-[2-[2-(dimethylamino)ethyl-methylamino]-5-[[4-(7-methyl-1H-indol-3-yl)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]phenyl]propanamide

N-[2-[2-(dimethylamino)ethyl-methylamino]-5-[[4-(7-methyl-1H-indol-3-yl)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]phenyl]propanamide (PubChem CID 166477379) has the molecular formula C29H34N8O and a molecular weight of 510.65 g/mol. Its IUPAC name is N-[2-[2-(dimethylamino)ethyl-methylamino]-5-[[4-(7-methyl-1H-indol-3-yl)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]phenyl]propanamide.

Molecular Properties

• Compound Name: N-[2-[2-(dimethylamino)ethyl-methylamino]-5-[[4-(7-methyl-1H-indol-3-yl)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]phenyl]propanamide
• PubChem CID: 166477379
• Molecular Formula: C29H34N8O
• Molecular Weight: 510.65 g/mol
• Exact Mass: 510.29
• IUPAC Name: N-[2-[2-(dimethylamino)ethyl-methylamino]-5-[[4-(7-methyl-1H-indol-3-yl)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]phenyl]propanamide
• SMILES: CCC(=O)Nc1cc(Nc2nc(-c3c[nH]c4c(C)cccc34)c3cc[nH]c3n2)ccc1N(C)CCN(C)C
• InChI: InChI=1S/C29H34N8O/c1-6-25(38)33-23-16-19(10-11-24(23)37(5)15-14-36(3)4)32-29-34-27(21-12-13-30-28(21)35-29)22-17-31-26-18(2)8-7-9-20(22)26/h7-13,16-17,31H,6,14-15H2,1-5H3,(H,33,38)(H2,30,32,34,35)
• InChIKey: HXPKHRQDCIJQFT-UHFFFAOYSA-N
• XLogP: 5.50
• TPSA: 104.97 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	510.65
LogP ≤ 5	5.50
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	6

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-methylamino]-5-[[4-(7-methyl-1H-indol-3-yl)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]phenyl]propanamide?

The IUPAC name of N-[2-[2-(dimethylamino)ethyl-methylamino]-5-[[4-(7-methyl-1H-indol-3-yl)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]phenyl]propanamide (CID 166477379) is N-[2-[2-(dimethylamino)ethyl-methylamino]-5-[[4-(7-methyl-1H-indol-3-yl)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]phenyl]propanamide.

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

The canonical SMILES for N-[2-[2-(dimethylamino)ethyl-methylamino]-5-[[4-(7-methyl-1H-indol-3-yl)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]phenyl]propanamide is CCC(=O)Nc1cc(Nc2nc(-c3c[nH]c4c(C)cccc34)c3cc[nH]c3n2)ccc1N(C)CCN(C)C.

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

The InChIKey is HXPKHRQDCIJQFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H34N8O/c1-6-25(38)33-23-16-19(10-11-24(23)37(5)15-14-36(3)4)32-29-34-27(21-12-13-30-28(21)35-29)22-17-31-26-18(2)8-7-9-20(22)26/h7-13,16-17,31H,6,14-15H2,1-5H3,(H,33,38)(H2,30,32,34,35).

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

N-[2-[2-(dimethylamino)ethyl-methylamino]-5-[[4-(7-methyl-1H-indol-3-yl)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]phenyl]propanamide has a molecular weight of 510.65 g/mol, XLogP of 5.50, 9 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[2-(dimethylamino)ethyl-methylamino]-5-[[4-(7-methyl-1H-indol-3-yl)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]phenyl]propanamide is sourced from PubChem (CID 166477379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).