6-N-[4-(7-amino-2-azaspiro[3.3]heptan-2-yl)-6-fluoro-2-[(2-methylpyrimidin-5-yl)methyl]-9H-pyrimido[4,5-b]indol-8-yl]-3-[6-fluoro-8-[[[5-[6-fluoro-8-(methylamino)-2-[(2-methylpyrimidin-5-yl)methyl]-9H-pyrimido[4,5-b]indol-4-yl]-5-azaspiro[2.4]heptan-2-yl]amino]methylamino]-2-[(2-methylpyrimidin-5-yl)methyl]-9H-pyrimido[4,5-b]indol-4-yl]-6-N-methyl-3-azabicyclo[3.2.0]heptane-6,7-diamine

C69H71F3N24 — CID 123631635

About 6-N-[4-(7-amino-2-azaspiro[3.3]heptan-2-yl)-6-fluoro-2-[(2-methylpyrimidin-5-yl)methyl]-9H-pyrimido[4,5-b]indol-8-yl]-3-[6-fluoro-8-[[[5-[6-fluoro-8-(methylamino)-2-[(2-methylpyrimidin-5-yl)methyl]-9H-pyrimido[4,5-b]indol-4-yl]-5-azaspiro[2.4]heptan-2-yl]amino]methylamino]-2-[(2-methylpyrimidin-5-yl)methyl]-9H-pyrimido[4,5-b]indol-4-yl]-6-N-methyl-3-azabicyclo[3.2.0]heptane-6,7-diamine

6-N-[4-(7-amino-2-azaspiro[3.3]heptan-2-yl)-6-fluoro-2-[(2-methylpyrimidin-5-yl)methyl]-9H-pyrimido[4,5-b]indol-8-yl]-3-[6-fluoro-8-[[[5-[6-fluoro-8-(methylamino)-2-[(2-methylpyrimidin-5-yl)methyl]-9H-pyrimido[4,5-b]indol-4-yl]-5-azaspiro[2.4]heptan-2-yl]amino]methylamino]-2-[(2-methylpyrimidin-5-yl)methyl]-9H-pyrimido[4,5-b]indol-4-yl]-6-N-methyl-3-azabicyclo[3.2.0]heptane-6,7-diamine (PubChem CID 123631635) has the molecular formula C69H71F3N24 and a molecular weight of 1293.49 g/mol. Its IUPAC name is 6-N-[4-(7-amino-2-azaspiro[3.3]heptan-2-yl)-6-fluoro-2-[(2-methylpyrimidin-5-yl)methyl]-9H-pyrimido[4,5-b]indol-8-yl]-3-[6-fluoro-8-[[[5-[6-fluoro-8-(methylamino)-2-[(2-methylpyrimidin-5-yl)methyl]-9H-pyrimido[4,5-b]indol-4-yl]-5-azaspiro[2.4]heptan-2-yl]amino]methylamino]-2-[(2-methylpyrimidin-5-yl)methyl]-9H-pyrimido[4,5-b]indol-4-yl]-6-N-methyl-3-azabicyclo[3.2.0]heptane-6,7-diamine.

Molecular Properties

• Compound Name: 6-N-[4-(7-amino-2-azaspiro[3.3]heptan-2-yl)-6-fluoro-2-[(2-methylpyrimidin-5-yl)methyl]-9H-pyrimido[4,5-b]indol-8-yl]-3-[6-fluoro-8-[[[5-[6-fluoro-8-(methylamino)-2-[(2-methylpyrimidin-5-yl)methyl]-9H-pyrimido[4,5-b]indol-4-yl]-5-azaspiro[2.4]heptan-2-yl]amino]methylamino]-2-[(2-methylpyrimidin-5-yl)methyl]-9H-pyrimido[4,5-b]indol-4-yl]-6-N-methyl-3-azabicyclo[3.2.0]heptane-6,7-diamine
• PubChem CID: 123631635
• Molecular Formula: C69H71F3N24
• Molecular Weight: 1293.49 g/mol
• Exact Mass: 1292.62
• IUPAC Name: 6-N-[4-(7-amino-2-azaspiro[3.3]heptan-2-yl)-6-fluoro-2-[(2-methylpyrimidin-5-yl)methyl]-9H-pyrimido[4,5-b]indol-8-yl]-3-[6-fluoro-8-[[[5-[6-fluoro-8-(methylamino)-2-[(2-methylpyrimidin-5-yl)methyl]-9H-pyrimido[4,5-b]indol-4-yl]-5-azaspiro[2.4]heptan-2-yl]amino]methylamino]-2-[(2-methylpyrimidin-5-yl)methyl]-9H-pyrimido[4,5-b]indol-4-yl]-6-N-methyl-3-azabicyclo[3.2.0]heptane-6,7-diamine
• SMILES: CNc1cc(F)cc2c1[nH]c1nc(Cc3cnc(C)nc3)nc(N3CCC4(CC4NCNc4cc(F)cc5c4[nH]c4nc(Cc6cnc(C)nc6)nc(N6CC7C(N)C(N(C)c8cc(F)cc9c8[nH]c8nc(Cc%10cnc(C)nc%10)nc(N%10CC%11(CCC%11N)C%10)c89)C7C6)c45)C3)c12
• InChI: InChI=1S/C69H71F3N24/c1-32-76-20-35(21-77-32)10-51-84-62-54(41-13-38(70)16-46(75-4)58(41)90-62)65(87-51)94-9-8-68(28-94)19-50(68)83-31-82-47-17-39(71)14-42-55-63(91-59(42)47)85-52(11-36-22-78-33(2)79-23-36)88-66(55)95-26-44-45(27-95)61(57(44)74)93(5)48-18-40(72)15-43-56-64(92-60(43)48)86-53(12-37-24-80-34(3)81-25-37)89-67(56)96-29-69(30-96)7-6-49(69)73/h13-18,20-25,44-45,49-50,57,61,75,82-83H,6-12,19,26-31,73-74H2,1-5H3,(H,84,87,90)(H,85,88,91)(H,86,89,92)
• InChIKey: OILXNQMQIUSEKW-UHFFFAOYSA-N
• XLogP: 7.94
• TPSA: 303.14 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 21
• Rotatable Bonds: 16
• Heavy Atoms: 96
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1293.49
LogP ≤ 5	7.94
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	21

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 6-N-[4-(7-amino-2-azaspiro[3.3]heptan-2-yl)-6-fluoro-2-[(2-methylpyrimidin-5-yl)methyl]-9H-pyrimido[4,5-b]indol-8-yl]-3-[6-fluoro-8-[[[5-[6-fluoro-8-(methylamino)-2-[(2-methylpyrimidin-5-yl)methyl]-9H-pyrimido[4,5-b]indol-4-yl]-5-azaspiro[2.4]heptan-2-yl]amino]methylamino]-2-[(2-methylpyrimidin-5-yl)methyl]-9H-pyrimido[4,5-b]indol-4-yl]-6-N-methyl-3-azabicyclo[3.2.0]heptane-6,7-diamine?

The IUPAC name of 6-N-[4-(7-amino-2-azaspiro[3.3]heptan-2-yl)-6-fluoro-2-[(2-methylpyrimidin-5-yl)methyl]-9H-pyrimido[4,5-b]indol-8-yl]-3-[6-fluoro-8-[[[5-[6-fluoro-8-(methylamino)-2-[(2-methylpyrimidin-5-yl)methyl]-9H-pyrimido[4,5-b]indol-4-yl]-5-azaspiro[2.4]heptan-2-yl]amino]methylamino]-2-[(2-methylpyrimidin-5-yl)methyl]-9H-pyrimido[4,5-b]indol-4-yl]-6-N-methyl-3-azabicyclo[3.2.0]heptane-6,7-diamine (CID 123631635) is 6-N-[4-(7-amino-2-azaspiro[3.3]heptan-2-yl)-6-fluoro-2-[(2-methylpyrimidin-5-yl)methyl]-9H-pyrimido[4,5-b]indol-8-yl]-3-[6-fluoro-8-[[[5-[6-fluoro-8-(methylamino)-2-[(2-methylpyrimidin-5-yl)methyl]-9H-pyrimido[4,5-b]indol-4-yl]-5-azaspiro[2.4]heptan-2-yl]amino]methylamino]-2-[(2-methylpyrimidin-5-yl)methyl]-9H-pyrimido[4,5-b]indol-4-yl]-6-N-methyl-3-azabicyclo[3.2.0]heptane-6,7-diamine.

What is the SMILES notation for 6-N-[4-(7-amino-2-azaspiro[3.3]heptan-2-yl)-6-fluoro-2-[(2-methylpyrimidin-5-yl)methyl]-9H-pyrimido[4,5-b]indol-8-yl]-3-[6-fluoro-8-[[[5-[6-fluoro-8-(methylamino)-2-[(2-methylpyrimidin-5-yl)methyl]-9H-pyrimido[4,5-b]indol-4-yl]-5-azaspiro[2.4]heptan-2-yl]amino]methylamino]-2-[(2-methylpyrimidin-5-yl)methyl]-9H-pyrimido[4,5-b]indol-4-yl]-6-N-methyl-3-azabicyclo[3.2.0]heptane-6,7-diamine?

The canonical SMILES for 6-N-[4-(7-amino-2-azaspiro[3.3]heptan-2-yl)-6-fluoro-2-[(2-methylpyrimidin-5-yl)methyl]-9H-pyrimido[4,5-b]indol-8-yl]-3-[6-fluoro-8-[[[5-[6-fluoro-8-(methylamino)-2-[(2-methylpyrimidin-5-yl)methyl]-9H-pyrimido[4,5-b]indol-4-yl]-5-azaspiro[2.4]heptan-2-yl]amino]methylamino]-2-[(2-methylpyrimidin-5-yl)methyl]-9H-pyrimido[4,5-b]indol-4-yl]-6-N-methyl-3-azabicyclo[3.2.0]heptane-6,7-diamine is CNc1cc(F)cc2c1[nH]c1nc(Cc3cnc(C)nc3)nc(N3CCC4(CC4NCNc4cc(F)cc5c4[nH]c4nc(Cc6cnc(C)nc6)nc(N6CC7C(N)C(N(C)c8cc(F)cc9c8[nH]c8nc(Cc%10cnc(C)nc%10)nc(N%10CC%11(CCC%11N)C%10)c89)C7C6)c45)C3)c12.

What is the InChIKey of 6-N-[4-(7-amino-2-azaspiro[3.3]heptan-2-yl)-6-fluoro-2-[(2-methylpyrimidin-5-yl)methyl]-9H-pyrimido[4,5-b]indol-8-yl]-3-[6-fluoro-8-[[[5-[6-fluoro-8-(methylamino)-2-[(2-methylpyrimidin-5-yl)methyl]-9H-pyrimido[4,5-b]indol-4-yl]-5-azaspiro[2.4]heptan-2-yl]amino]methylamino]-2-[(2-methylpyrimidin-5-yl)methyl]-9H-pyrimido[4,5-b]indol-4-yl]-6-N-methyl-3-azabicyclo[3.2.0]heptane-6,7-diamine?

The InChIKey is OILXNQMQIUSEKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C69H71F3N24/c1-32-76-20-35(21-77-32)10-51-84-62-54(41-13-38(70)16-46(75-4)58(41)90-62)65(87-51)94-9-8-68(28-94)19-50(68)83-31-82-47-17-39(71)14-42-55-63(91-59(42)47)85-52(11-36-22-78-33(2)79-23-36)88-66(55)95-26-44-45(27-95)61(57(44)74)93(5)48-18-40(72)15-43-56-64(92-60(43)48)86-53(12-37-24-80-34(3)81-25-37)89-67(56)96-29-69(30-96)7-6-49(69)73/h13-18,20-25,44-45,49-50,57,61,75,82-83H,6-12,19,26-31,73-74H2,1-5H3,(H,84,87,90)(H,85,88,91)(H,86,89,92).

What are the key properties of 6-N-[4-(7-amino-2-azaspiro[3.3]heptan-2-yl)-6-fluoro-2-[(2-methylpyrimidin-5-yl)methyl]-9H-pyrimido[4,5-b]indol-8-yl]-3-[6-fluoro-8-[[[5-[6-fluoro-8-(methylamino)-2-[(2-methylpyrimidin-5-yl)methyl]-9H-pyrimido[4,5-b]indol-4-yl]-5-azaspiro[2.4]heptan-2-yl]amino]methylamino]-2-[(2-methylpyrimidin-5-yl)methyl]-9H-pyrimido[4,5-b]indol-4-yl]-6-N-methyl-3-azabicyclo[3.2.0]heptane-6,7-diamine?

6-N-[4-(7-amino-2-azaspiro[3.3]heptan-2-yl)-6-fluoro-2-[(2-methylpyrimidin-5-yl)methyl]-9H-pyrimido[4,5-b]indol-8-yl]-3-[6-fluoro-8-[[[5-[6-fluoro-8-(methylamino)-2-[(2-methylpyrimidin-5-yl)methyl]-9H-pyrimido[4,5-b]indol-4-yl]-5-azaspiro[2.4]heptan-2-yl]amino]methylamino]-2-[(2-methylpyrimidin-5-yl)methyl]-9H-pyrimido[4,5-b]indol-4-yl]-6-N-methyl-3-azabicyclo[3.2.0]heptane-6,7-diamine has a molecular weight of 1293.49 g/mol, XLogP of 7.94, 16 rotatable bonds, 8 hydrogen bond donors, and 21 hydrogen bond acceptors.

Where does this data come from?

All data for 6-N-[4-(7-amino-2-azaspiro[3.3]heptan-2-yl)-6-fluoro-2-[(2-methylpyrimidin-5-yl)methyl]-9H-pyrimido[4,5-b]indol-8-yl]-3-[6-fluoro-8-[[[5-[6-fluoro-8-(methylamino)-2-[(2-methylpyrimidin-5-yl)methyl]-9H-pyrimido[4,5-b]indol-4-yl]-5-azaspiro[2.4]heptan-2-yl]amino]methylamino]-2-[(2-methylpyrimidin-5-yl)methyl]-9H-pyrimido[4,5-b]indol-4-yl]-6-N-methyl-3-azabicyclo[3.2.0]heptane-6,7-diamine is sourced from PubChem (CID 123631635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).