2-chloro-N-[2-[3-(dimethylamino)propylamino]-4-methoxy-5-[[4-(1-methylindol-3-yl)pyrimidin-2-yl]amino]phenyl]propanamide

C28H34ClN7O2 — CID 175052706

About 2-chloro-N-[2-[3-(dimethylamino)propylamino]-4-methoxy-5-[[4-(1-methylindol-3-yl)pyrimidin-2-yl]amino]phenyl]propanamide

2-chloro-N-[2-[3-(dimethylamino)propylamino]-4-methoxy-5-[[4-(1-methylindol-3-yl)pyrimidin-2-yl]amino]phenyl]propanamide (PubChem CID 175052706) has the molecular formula C28H34ClN7O2 and a molecular weight of 536.08 g/mol. Its IUPAC name is 2-chloro-N-[2-[3-(dimethylamino)propylamino]-4-methoxy-5-[[4-(1-methylindol-3-yl)pyrimidin-2-yl]amino]phenyl]propanamide.

Molecular Properties

• Compound Name: 2-chloro-N-[2-[3-(dimethylamino)propylamino]-4-methoxy-5-[[4-(1-methylindol-3-yl)pyrimidin-2-yl]amino]phenyl]propanamide
• PubChem CID: 175052706
• Molecular Formula: C28H34ClN7O2
• Molecular Weight: 536.08 g/mol
• Exact Mass: 535.25
• IUPAC Name: 2-chloro-N-[2-[3-(dimethylamino)propylamino]-4-methoxy-5-[[4-(1-methylindol-3-yl)pyrimidin-2-yl]amino]phenyl]propanamide
• SMILES: COc1cc(NCCCN(C)C)c(NC(=O)C(C)Cl)cc1Nc1nccc(-c2cn(C)c3ccccc23)n1
• InChI: InChI=1S/C28H34ClN7O2/c1-18(29)27(37)32-23-15-24(26(38-5)16-22(23)30-12-8-14-35(2)3)34-28-31-13-11-21(33-28)20-17-36(4)25-10-7-6-9-19(20)25/h6-7,9-11,13,15-18,30H,8,12,14H2,1-5H3,(H,32,37)(H,31,33,34)
• InChIKey: RRGOGDKDRFIHNB-UHFFFAOYSA-N
• XLogP: 5.32
• TPSA: 96.34 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	536.08
LogP ≤ 5	5.32
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-[2-[3-(dimethylamino)propylamino]-4-methoxy-5-[[4-(1-methylindol-3-yl)pyrimidin-2-yl]amino]phenyl]propanamide?

The IUPAC name of 2-chloro-N-[2-[3-(dimethylamino)propylamino]-4-methoxy-5-[[4-(1-methylindol-3-yl)pyrimidin-2-yl]amino]phenyl]propanamide (CID 175052706) is 2-chloro-N-[2-[3-(dimethylamino)propylamino]-4-methoxy-5-[[4-(1-methylindol-3-yl)pyrimidin-2-yl]amino]phenyl]propanamide.

What is the SMILES notation for 2-chloro-N-[2-[3-(dimethylamino)propylamino]-4-methoxy-5-[[4-(1-methylindol-3-yl)pyrimidin-2-yl]amino]phenyl]propanamide?

The canonical SMILES for 2-chloro-N-[2-[3-(dimethylamino)propylamino]-4-methoxy-5-[[4-(1-methylindol-3-yl)pyrimidin-2-yl]amino]phenyl]propanamide is COc1cc(NCCCN(C)C)c(NC(=O)C(C)Cl)cc1Nc1nccc(-c2cn(C)c3ccccc23)n1.

What is the InChIKey of 2-chloro-N-[2-[3-(dimethylamino)propylamino]-4-methoxy-5-[[4-(1-methylindol-3-yl)pyrimidin-2-yl]amino]phenyl]propanamide?

The InChIKey is RRGOGDKDRFIHNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H34ClN7O2/c1-18(29)27(37)32-23-15-24(26(38-5)16-22(23)30-12-8-14-35(2)3)34-28-31-13-11-21(33-28)20-17-36(4)25-10-7-6-9-19(20)25/h6-7,9-11,13,15-18,30H,8,12,14H2,1-5H3,(H,32,37)(H,31,33,34).

What are the key properties of 2-chloro-N-[2-[3-(dimethylamino)propylamino]-4-methoxy-5-[[4-(1-methylindol-3-yl)pyrimidin-2-yl]amino]phenyl]propanamide?

2-chloro-N-[2-[3-(dimethylamino)propylamino]-4-methoxy-5-[[4-(1-methylindol-3-yl)pyrimidin-2-yl]amino]phenyl]propanamide has a molecular weight of 536.08 g/mol, XLogP of 5.32, 11 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-chloro-N-[2-[3-(dimethylamino)propylamino]-4-methoxy-5-[[4-(1-methylindol-3-yl)pyrimidin-2-yl]amino]phenyl]propanamide is sourced from PubChem (CID 175052706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).