N-[5-[3-(dimethylamino)phenyl]-4-[2-[[5-(5-methoxy-3-pyridinyl)-4-[2-[(3-methyl-1,2-thiazol-5-yl)-[4-(oxan-4-yloxy)-5-pyridazin-4-ylpyrrolo[3,2-d]pyrimidin-2-yl]amino]oxan-4-yl]oxypyrrolo[3,2-d]pyrimidin-2-yl]-(3-methyl-1,2-thiazol-5-yl)amino]oxan-4-yl]oxypyrrolo[3,2-d]pyrimidin-2-yl]-3-methyl-1,2-thiazol-5-amine

C63H63N19O7S3 — CID 145257202

About N-[5-[3-(dimethylamino)phenyl]-4-[2-[[5-(5-methoxy-3-pyridinyl)-4-[2-[(3-methyl-1,2-thiazol-5-yl)-[4-(oxan-4-yloxy)-5-pyridazin-4-ylpyrrolo[3,2-d]pyrimidin-2-yl]amino]oxan-4-yl]oxypyrrolo[3,2-d]pyrimidin-2-yl]-(3-methyl-1,2-thiazol-5-yl)amino]oxan-4-yl]oxypyrrolo[3,2-d]pyrimidin-2-yl]-3-methyl-1,2-thiazol-5-amine

N-[5-[3-(dimethylamino)phenyl]-4-[2-[[5-(5-methoxy-3-pyridinyl)-4-[2-[(3-methyl-1,2-thiazol-5-yl)-[4-(oxan-4-yloxy)-5-pyridazin-4-ylpyrrolo[3,2-d]pyrimidin-2-yl]amino]oxan-4-yl]oxypyrrolo[3,2-d]pyrimidin-2-yl]-(3-methyl-1,2-thiazol-5-yl)amino]oxan-4-yl]oxypyrrolo[3,2-d]pyrimidin-2-yl]-3-methyl-1,2-thiazol-5-amine (PubChem CID 145257202) has the molecular formula C63H63N19O7S3 and a molecular weight of 1294.52 g/mol. Its IUPAC name is N-[5-[3-(dimethylamino)phenyl]-4-[2-[[5-(5-methoxy-3-pyridinyl)-4-[2-[(3-methyl-1,2-thiazol-5-yl)-[4-(oxan-4-yloxy)-5-pyridazin-4-ylpyrrolo[3,2-d]pyrimidin-2-yl]amino]oxan-4-yl]oxypyrrolo[3,2-d]pyrimidin-2-yl]-(3-methyl-1,2-thiazol-5-yl)amino]oxan-4-yl]oxypyrrolo[3,2-d]pyrimidin-2-yl]-3-methyl-1,2-thiazol-5-amine.

Molecular Properties

• Compound Name: N-[5-[3-(dimethylamino)phenyl]-4-[2-[[5-(5-methoxy-3-pyridinyl)-4-[2-[(3-methyl-1,2-thiazol-5-yl)-[4-(oxan-4-yloxy)-5-pyridazin-4-ylpyrrolo[3,2-d]pyrimidin-2-yl]amino]oxan-4-yl]oxypyrrolo[3,2-d]pyrimidin-2-yl]-(3-methyl-1,2-thiazol-5-yl)amino]oxan-4-yl]oxypyrrolo[3,2-d]pyrimidin-2-yl]-3-methyl-1,2-thiazol-5-amine
• PubChem CID: 145257202
• Molecular Formula: C63H63N19O7S3
• Molecular Weight: 1294.52 g/mol
• Exact Mass: 1293.43
• IUPAC Name: N-[5-[3-(dimethylamino)phenyl]-4-[2-[[5-(5-methoxy-3-pyridinyl)-4-[2-[(3-methyl-1,2-thiazol-5-yl)-[4-(oxan-4-yloxy)-5-pyridazin-4-ylpyrrolo[3,2-d]pyrimidin-2-yl]amino]oxan-4-yl]oxypyrrolo[3,2-d]pyrimidin-2-yl]-(3-methyl-1,2-thiazol-5-yl)amino]oxan-4-yl]oxypyrrolo[3,2-d]pyrimidin-2-yl]-3-methyl-1,2-thiazol-5-amine
• SMILES: COc1cncc(-n2ccc3nc(N(c4cc(C)ns4)C4CC(Oc5nc(Nc6cc(C)ns6)nc6ccn(-c7cccc(N(C)C)c7)c56)CCO4)nc(OC4CCOC(N(c5nc(OC6CCOCC6)c6c(ccn6-c6ccnnc6)n5)c5cc(C)ns5)C4)c32)c1
• InChI: InChI=1S/C63H63N19O7S3/c1-36-26-50(90-74-36)70-61-67-47-11-19-78(40-9-7-8-39(29-40)77(4)5)55(47)58(71-61)88-44-16-24-85-51(31-44)82(54-28-38(3)76-92-54)63-69-49-13-21-80(42-30-46(83-6)35-64-33-42)57(49)60(73-63)89-45-17-25-86-52(32-45)81(53-27-37(2)75-91-53)62-68-48-12-20-79(41-10-18-65-66-34-41)56(48)59(72-62)87-43-14-22-84-23-15-43/h7-13,18-21,26-30,33-35,43-45,51-52H,14-17,22-25,31-32H2,1-6H3,(H,67,70,71)
• InChIKey: WWZSRTXNIQHEKZ-UHFFFAOYSA-N
• XLogP: 11.19
• TPSA: 255.83 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 29
• Rotatable Bonds: 19
• Heavy Atoms: 92
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1294.52
LogP ≤ 5	11.19
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	29

Frequently Asked Questions

What is the IUPAC name of N-[5-[3-(dimethylamino)phenyl]-4-[2-[[5-(5-methoxy-3-pyridinyl)-4-[2-[(3-methyl-1,2-thiazol-5-yl)-[4-(oxan-4-yloxy)-5-pyridazin-4-ylpyrrolo[3,2-d]pyrimidin-2-yl]amino]oxan-4-yl]oxypyrrolo[3,2-d]pyrimidin-2-yl]-(3-methyl-1,2-thiazol-5-yl)amino]oxan-4-yl]oxypyrrolo[3,2-d]pyrimidin-2-yl]-3-methyl-1,2-thiazol-5-amine?

The IUPAC name of N-[5-[3-(dimethylamino)phenyl]-4-[2-[[5-(5-methoxy-3-pyridinyl)-4-[2-[(3-methyl-1,2-thiazol-5-yl)-[4-(oxan-4-yloxy)-5-pyridazin-4-ylpyrrolo[3,2-d]pyrimidin-2-yl]amino]oxan-4-yl]oxypyrrolo[3,2-d]pyrimidin-2-yl]-(3-methyl-1,2-thiazol-5-yl)amino]oxan-4-yl]oxypyrrolo[3,2-d]pyrimidin-2-yl]-3-methyl-1,2-thiazol-5-amine (CID 145257202) is N-[5-[3-(dimethylamino)phenyl]-4-[2-[[5-(5-methoxy-3-pyridinyl)-4-[2-[(3-methyl-1,2-thiazol-5-yl)-[4-(oxan-4-yloxy)-5-pyridazin-4-ylpyrrolo[3,2-d]pyrimidin-2-yl]amino]oxan-4-yl]oxypyrrolo[3,2-d]pyrimidin-2-yl]-(3-methyl-1,2-thiazol-5-yl)amino]oxan-4-yl]oxypyrrolo[3,2-d]pyrimidin-2-yl]-3-methyl-1,2-thiazol-5-amine.

What is the SMILES notation for N-[5-[3-(dimethylamino)phenyl]-4-[2-[[5-(5-methoxy-3-pyridinyl)-4-[2-[(3-methyl-1,2-thiazol-5-yl)-[4-(oxan-4-yloxy)-5-pyridazin-4-ylpyrrolo[3,2-d]pyrimidin-2-yl]amino]oxan-4-yl]oxypyrrolo[3,2-d]pyrimidin-2-yl]-(3-methyl-1,2-thiazol-5-yl)amino]oxan-4-yl]oxypyrrolo[3,2-d]pyrimidin-2-yl]-3-methyl-1,2-thiazol-5-amine?

The canonical SMILES for N-[5-[3-(dimethylamino)phenyl]-4-[2-[[5-(5-methoxy-3-pyridinyl)-4-[2-[(3-methyl-1,2-thiazol-5-yl)-[4-(oxan-4-yloxy)-5-pyridazin-4-ylpyrrolo[3,2-d]pyrimidin-2-yl]amino]oxan-4-yl]oxypyrrolo[3,2-d]pyrimidin-2-yl]-(3-methyl-1,2-thiazol-5-yl)amino]oxan-4-yl]oxypyrrolo[3,2-d]pyrimidin-2-yl]-3-methyl-1,2-thiazol-5-amine is COc1cncc(-n2ccc3nc(N(c4cc(C)ns4)C4CC(Oc5nc(Nc6cc(C)ns6)nc6ccn(-c7cccc(N(C)C)c7)c56)CCO4)nc(OC4CCOC(N(c5nc(OC6CCOCC6)c6c(ccn6-c6ccnnc6)n5)c5cc(C)ns5)C4)c32)c1.

What is the InChIKey of N-[5-[3-(dimethylamino)phenyl]-4-[2-[[5-(5-methoxy-3-pyridinyl)-4-[2-[(3-methyl-1,2-thiazol-5-yl)-[4-(oxan-4-yloxy)-5-pyridazin-4-ylpyrrolo[3,2-d]pyrimidin-2-yl]amino]oxan-4-yl]oxypyrrolo[3,2-d]pyrimidin-2-yl]-(3-methyl-1,2-thiazol-5-yl)amino]oxan-4-yl]oxypyrrolo[3,2-d]pyrimidin-2-yl]-3-methyl-1,2-thiazol-5-amine?

The InChIKey is WWZSRTXNIQHEKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C63H63N19O7S3/c1-36-26-50(90-74-36)70-61-67-47-11-19-78(40-9-7-8-39(29-40)77(4)5)55(47)58(71-61)88-44-16-24-85-51(31-44)82(54-28-38(3)76-92-54)63-69-49-13-21-80(42-30-46(83-6)35-64-33-42)57(49)60(73-63)89-45-17-25-86-52(32-45)81(53-27-37(2)75-91-53)62-68-48-12-20-79(41-10-18-65-66-34-41)56(48)59(72-62)87-43-14-22-84-23-15-43/h7-13,18-21,26-30,33-35,43-45,51-52H,14-17,22-25,31-32H2,1-6H3,(H,67,70,71).

What are the key properties of N-[5-[3-(dimethylamino)phenyl]-4-[2-[[5-(5-methoxy-3-pyridinyl)-4-[2-[(3-methyl-1,2-thiazol-5-yl)-[4-(oxan-4-yloxy)-5-pyridazin-4-ylpyrrolo[3,2-d]pyrimidin-2-yl]amino]oxan-4-yl]oxypyrrolo[3,2-d]pyrimidin-2-yl]-(3-methyl-1,2-thiazol-5-yl)amino]oxan-4-yl]oxypyrrolo[3,2-d]pyrimidin-2-yl]-3-methyl-1,2-thiazol-5-amine?

N-[5-[3-(dimethylamino)phenyl]-4-[2-[[5-(5-methoxy-3-pyridinyl)-4-[2-[(3-methyl-1,2-thiazol-5-yl)-[4-(oxan-4-yloxy)-5-pyridazin-4-ylpyrrolo[3,2-d]pyrimidin-2-yl]amino]oxan-4-yl]oxypyrrolo[3,2-d]pyrimidin-2-yl]-(3-methyl-1,2-thiazol-5-yl)amino]oxan-4-yl]oxypyrrolo[3,2-d]pyrimidin-2-yl]-3-methyl-1,2-thiazol-5-amine has a molecular weight of 1294.52 g/mol, XLogP of 11.19, 19 rotatable bonds, 1 hydrogen bond donors, and 29 hydrogen bond acceptors.

Where does this data come from?

All data for N-[5-[3-(dimethylamino)phenyl]-4-[2-[[5-(5-methoxy-3-pyridinyl)-4-[2-[(3-methyl-1,2-thiazol-5-yl)-[4-(oxan-4-yloxy)-5-pyridazin-4-ylpyrrolo[3,2-d]pyrimidin-2-yl]amino]oxan-4-yl]oxypyrrolo[3,2-d]pyrimidin-2-yl]-(3-methyl-1,2-thiazol-5-yl)amino]oxan-4-yl]oxypyrrolo[3,2-d]pyrimidin-2-yl]-3-methyl-1,2-thiazol-5-amine is sourced from PubChem (CID 145257202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).