3-[2-[2-(dimethylamino)ethyl-methylamino]-4-methoxy-5-[[4-(1-methylindol-3-yl)pyrimidin-2-yl]amino]anilino]-N-[2-[2-(dimethylamino)ethyl-methylamino]-4-methoxy-5-[[4-(1-methylindol-3-yl)pyrimidin-2-yl]amino]phenyl]propanamide

C53H64N14O3 — CID 169437941

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

3-[2-[2-(dimethylamino)ethyl-methylamino]-4-methoxy-5-[[4-(1-methylindol-3-yl)pyrimidin-2-yl]amino]anilino]-N-[2-[2-(dimethylamino)ethyl-methylamino]-4-methoxy-5-[[4-(1-methylindol-3-yl)pyrimidin-2-yl]amino]phenyl]propanamide (PubChem CID 169437941) has the molecular formula C53H64N14O3 and a molecular weight of 945.19 g/mol. Its IUPAC name is 3-[2-[2-(dimethylamino)ethyl-methylamino]-4-methoxy-5-[[4-(1-methylindol-3-yl)pyrimidin-2-yl]amino]anilino]-N-[2-[2-(dimethylamino)ethyl-methylamino]-4-methoxy-5-[[4-(1-methylindol-3-yl)pyrimidin-2-yl]amino]phenyl]propanamide.

Molecular Properties

• Compound Name: 3-[2-[2-(dimethylamino)ethyl-methylamino]-4-methoxy-5-[[4-(1-methylindol-3-yl)pyrimidin-2-yl]amino]anilino]-N-[2-[2-(dimethylamino)ethyl-methylamino]-4-methoxy-5-[[4-(1-methylindol-3-yl)pyrimidin-2-yl]amino]phenyl]propanamide
• PubChem CID: 169437941
• Molecular Formula: C53H64N14O3
• Molecular Weight: 945.19 g/mol
• Exact Mass: 944.53
• IUPAC Name: 3-[2-[2-(dimethylamino)ethyl-methylamino]-4-methoxy-5-[[4-(1-methylindol-3-yl)pyrimidin-2-yl]amino]anilino]-N-[2-[2-(dimethylamino)ethyl-methylamino]-4-methoxy-5-[[4-(1-methylindol-3-yl)pyrimidin-2-yl]amino]phenyl]propanamide
• SMILES: COc1cc(N(C)CCN(C)C)c(NCCC(=O)Nc2cc(Nc3nccc(-c4cn(C)c5ccccc45)n3)c(OC)cc2N(C)CCN(C)C)cc1Nc1nccc(-c2cn(C)c3ccccc23)n1
• InChI: InChI=1S/C53H64N14O3/c1-62(2)25-27-64(5)47-31-49(69-9)43(60-52-55-22-19-39(58-52)37-33-66(7)45-17-13-11-15-35(37)45)29-41(47)54-24-21-51(68)57-42-30-44(50(70-10)32-48(42)65(6)28-26-63(3)4)61-53-56-23-20-40(59-53)38-34-67(8)46-18-14-12-16-36(38)46/h11-20,22-23,29-34,54H,21,24-28H2,1-10H3,(H,57,68)(H,55,58,60)(H,56,59,61)
• InChIKey: CCANFKITBORZEN-UHFFFAOYSA-N
• XLogP: 8.52
• TPSA: 158.03 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 16
• Rotatable Bonds: 21
• Heavy Atoms: 70
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	945.19
LogP ≤ 5	8.52
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of 3-[2-[2-(dimethylamino)ethyl-methylamino]-4-methoxy-5-[[4-(1-methylindol-3-yl)pyrimidin-2-yl]amino]anilino]-N-[2-[2-(dimethylamino)ethyl-methylamino]-4-methoxy-5-[[4-(1-methylindol-3-yl)pyrimidin-2-yl]amino]phenyl]propanamide (CID 169437941) is 3-[2-[2-(dimethylamino)ethyl-methylamino]-4-methoxy-5-[[4-(1-methylindol-3-yl)pyrimidin-2-yl]amino]anilino]-N-[2-[2-(dimethylamino)ethyl-methylamino]-4-methoxy-5-[[4-(1-methylindol-3-yl)pyrimidin-2-yl]amino]phenyl]propanamide.

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

The canonical SMILES for 3-[2-[2-(dimethylamino)ethyl-methylamino]-4-methoxy-5-[[4-(1-methylindol-3-yl)pyrimidin-2-yl]amino]anilino]-N-[2-[2-(dimethylamino)ethyl-methylamino]-4-methoxy-5-[[4-(1-methylindol-3-yl)pyrimidin-2-yl]amino]phenyl]propanamide is COc1cc(N(C)CCN(C)C)c(NCCC(=O)Nc2cc(Nc3nccc(-c4cn(C)c5ccccc45)n3)c(OC)cc2N(C)CCN(C)C)cc1Nc1nccc(-c2cn(C)c3ccccc23)n1.

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

The InChIKey is CCANFKITBORZEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C53H64N14O3/c1-62(2)25-27-64(5)47-31-49(69-9)43(60-52-55-22-19-39(58-52)37-33-66(7)45-17-13-11-15-35(37)45)29-41(47)54-24-21-51(68)57-42-30-44(50(70-10)32-48(42)65(6)28-26-63(3)4)61-53-56-23-20-40(59-53)38-34-67(8)46-18-14-12-16-36(38)46/h11-20,22-23,29-34,54H,21,24-28H2,1-10H3,(H,57,68)(H,55,58,60)(H,56,59,61).

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

3-[2-[2-(dimethylamino)ethyl-methylamino]-4-methoxy-5-[[4-(1-methylindol-3-yl)pyrimidin-2-yl]amino]anilino]-N-[2-[2-(dimethylamino)ethyl-methylamino]-4-methoxy-5-[[4-(1-methylindol-3-yl)pyrimidin-2-yl]amino]phenyl]propanamide has a molecular weight of 945.19 g/mol, XLogP of 8.52, 21 rotatable bonds, 4 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[2-[2-(dimethylamino)ethyl-methylamino]-4-methoxy-5-[[4-(1-methylindol-3-yl)pyrimidin-2-yl]amino]anilino]-N-[2-[2-(dimethylamino)ethyl-methylamino]-4-methoxy-5-[[4-(1-methylindol-3-yl)pyrimidin-2-yl]amino]phenyl]propanamide is sourced from PubChem (CID 169437941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).