N'-[4-[(3S,4R)-3-amino-6-azaspiro[3.4]octan-6-yl]-6-fluoro-2-(2-methylpyrimidin-5-yl)oxy-9H-pyrimido[4,5-b]indol-8-yl]-N-[(1R,5S)-3-[8-[[(7S)-7-amino-2-[6-fluoro-8-(methylamino)-2-(2-methylpyrimidin-5-yl)oxy-9H-pyrimido[4,5-b]indol-4-yl]-2-azaspiro[3.3]heptan-6-yl]methylamino]-6-fluoro-2-(2-methylpyrimidin-5-yl)oxy-9H-pyrimido[4,5-b]indol-4-yl]-3-azabicyclo[3.1.0]hexan-6-yl]methanediamine

C66H65F3N24O3 — CID 155370923

IUPACN'-[4-[(3S,4R)-3-amino-6-azaspiro[3.4]octan-6-yl]-6-fluoro-2-(2-methylpyrimidin-5-yl)oxy-9H-pyrimido[4,5-b]indol-8-yl]-N-[(1R,5S)-3-[8-[[(7S)-7-amino-2-[6-fluoro-8-(methylamino)-2-(2-methylpyrimidin-5-yl)oxy-9H-pyrimido[4,5-b]indol-4-yl]-2-azaspiro[3.3]heptan-6-yl]methylamino]-6-fluoro-2-(2-methylpyrimidin-5-yl)oxy-9H-pyrimido[4,5-b]indol-4-yl]-3-azabicyclo[3.1.0]hexan-6-yl]methanediamine
SMILESCNc1cc(F)cc2c1[nH]c1nc(Oc3cnc(C)nc3)nc(N3CC4(CC(CNc5cc(F)cc6c5[nH]c5nc(Oc7cnc(C)nc7)nc(N7C[C@@H]8C(NCNc9cc(F)cc%10c9[nH]c9nc(Oc%11cnc(C)nc%11)nc(N%11CC[C@]%12(CC[C@@H]%12N)C%11)c9%10)[C@@H]8C7)c56)[C@@H]4N)C3)c12
InChIInChI=1S/C66H65F3N24O3/c1-29-73-17-36(18-74-29)94-62-85-56-48(59(88-62)91-8-7-65(25-91)6-5-47(65)70)40-11-35(69)14-46(54(40)84-56)80-28-81-51-42-23-92(24-43(42)51)60-49-41-10-34(68)13-45(53(41)83-57(49)86-63(89-60)95-37-19-75-30(2)76-20-37)79-16-32-15-66(55(32)71)26-93(27-66)61-50-39-9-33(67)12-44(72-4)52(39)82-58(50)87-64(90-61)96-38-21-77-31(3)78-22-38/h9-14,17-22,32,42-43,47,51,55,72,79-81H,5-8,15-16,23-28,70-71H2,1-4H3,(H,82,87,90)(H,83,86,89)(H,84,85,88)/t32?,42-,43+,47-,51?,55-,65+/m0/s1
InChIKeyYYZUMDACFVEFRN-GHGHIVJASA-N
MW1299.40 g/mol
LogP8.77
Rot. Bonds17

About N'-[4-[(3S,4R)-3-amino-6-azaspiro[3.4]octan-6-yl]-6-fluoro-2-(2-methylpyrimidin-5-yl)oxy-9H-pyrimido[4,5-b]indol-8-yl]-N-[(1R,5S)-3-[8-[[(7S)-7-amino-2-[6-fluoro-8-(methylamino)-2-(2-methylpyrimidin-5-yl)oxy-9H-pyrimido[4,5-b]indol-4-yl]-2-azaspiro[3.3]heptan-6-yl]methylamino]-6-fluoro-2-(2-methylpyrimidin-5-yl)oxy-9H-pyrimido[4,5-b]indol-4-yl]-3-azabicyclo[3.1.0]hexan-6-yl]methanediamine

N'-[4-[(3S,4R)-3-amino-6-azaspiro[3.4]octan-6-yl]-6-fluoro-2-(2-methylpyrimidin-5-yl)oxy-9H-pyrimido[4,5-b]indol-8-yl]-N-[(1R,5S)-3-[8-[[(7S)-7-amino-2-[6-fluoro-8-(methylamino)-2-(2-methylpyrimidin-5-yl)oxy-9H-pyrimido[4,5-b]indol-4-yl]-2-azaspiro[3.3]heptan-6-yl]methylamino]-6-fluoro-2-(2-methylpyrimidin-5-yl)oxy-9H-pyrimido[4,5-b]indol-4-yl]-3-azabicyclo[3.1.0]hexan-6-yl]methanediamine (PubChem CID 155370923) has the molecular formula C66H65F3N24O3 and a molecular weight of 1299.40 g/mol. Its IUPAC name is N'-[4-[(3S,4R)-3-amino-6-azaspiro[3.4]octan-6-yl]-6-fluoro-2-(2-methylpyrimidin-5-yl)oxy-9H-pyrimido[4,5-b]indol-8-yl]-N-[(1R,5S)-3-[8-[[(7S)-7-amino-2-[6-fluoro-8-(methylamino)-2-(2-methylpyrimidin-5-yl)oxy-9H-pyrimido[4,5-b]indol-4-yl]-2-azaspiro[3.3]heptan-6-yl]methylamino]-6-fluoro-2-(2-methylpyrimidin-5-yl)oxy-9H-pyrimido[4,5-b]indol-4-yl]-3-azabicyclo[3.1.0]hexan-6-yl]methanediamine.

Molecular Properties

Compound NameN'-[4-[(3S,4R)-3-amino-6-azaspiro[3.4]octan-6-yl]-6-fluoro-2-(2-methylpyrimidin-5-yl)oxy-9H-pyrimido[4,5-b]indol-8-yl]-N-[(1R,5S)-3-[8-[[(7S)-7-amino-2-[6-fluoro-8-(methylamino)-2-(2-methylpyrimidin-5-yl)oxy-9H-pyrimido[4,5-b]indol-4-yl]-2-azaspiro[3.3]heptan-6-yl]methylamino]-6-fluoro-2-(2-methylpyrimidin-5-yl)oxy-9H-pyrimido[4,5-b]indol-4-yl]-3-azabicyclo[3.1.0]hexan-6-yl]methanediamine
PubChem CID155370923
Molecular FormulaC66H65F3N24O3
Molecular Weight1299.40 g/mol
Exact Mass1298.56
IUPAC NameN'-[4-[(3S,4R)-3-amino-6-azaspiro[3.4]octan-6-yl]-6-fluoro-2-(2-methylpyrimidin-5-yl)oxy-9H-pyrimido[4,5-b]indol-8-yl]-N-[(1R,5S)-3-[8-[[(7S)-7-amino-2-[6-fluoro-8-(methylamino)-2-(2-methylpyrimidin-5-yl)oxy-9H-pyrimido[4,5-b]indol-4-yl]-2-azaspiro[3.3]heptan-6-yl]methylamino]-6-fluoro-2-(2-methylpyrimidin-5-yl)oxy-9H-pyrimido[4,5-b]indol-4-yl]-3-azabicyclo[3.1.0]hexan-6-yl]methanediamine
SMILESCNc1cc(F)cc2c1[nH]c1nc(Oc3cnc(C)nc3)nc(N3CC4(CC(CNc5cc(F)cc6c5[nH]c5nc(Oc7cnc(C)nc7)nc(N7C[C@@H]8C(NCNc9cc(F)cc%10c9[nH]c9nc(Oc%11cnc(C)nc%11)nc(N%11CC[C@]%12(CC[C@@H]%12N)C%11)c9%10)[C@@H]8C7)c56)[C@@H]4N)C3)c12
InChIInChI=1S/C66H65F3N24O3/c1-29-73-17-36(18-74-29)94-62-85-56-48(59(88-62)91-8-7-65(25-91)6-5-47(65)70)40-11-35(69)14-46(54(40)84-56)80-28-81-51-42-23-92(24-43(42)51)60-49-41-10-34(68)13-45(53(41)83-57(49)86-63(89-60)95-37-19-75-30(2)76-20-37)79-16-32-15-66(55(32)71)26-93(27-66)61-50-39-9-33(67)12-44(72-4)52(39)82-58(50)87-64(90-61)96-38-21-77-31(3)78-22-38/h9-14,17-22,32,42-43,47,51,55,72,79-81H,5-8,15-16,23-28,70-71H2,1-4H3,(H,82,87,90)(H,83,86,89)(H,84,85,88)/t32?,42-,43+,47-,51?,55-,65+/m0/s1
InChIKeyYYZUMDACFVEFRN-GHGHIVJASA-N
XLogP8.77
TPSA339.62 Ų
H-Bond Donors9
H-Bond Acceptors24
Rotatable Bonds17
Heavy Atoms96
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001299.40
LogP ≤ 58.77
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 1024

Computed Properties (RDKit)

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

Analyze N'-[4-[(3S,4R)-3-amino-6-azaspiro[3.4]octan-6-yl]-6-fluoro-2-(2-methylpyrimidin-5-yl)oxy-9H-pyrimido[4,5-b]indol-8-yl]-N-[(1R,5S)-3-[8-[[(7S)-7-amino-2-[6-fluoro-8-(methylamino)-2-(2-methylpyrimidin-5-yl)oxy-9H-pyrimido[4,5-b]indol-4-yl]-2-azaspiro[3.3]heptan-6-yl]methylamino]-6-fluoro-2-(2-methylpyrimidin-5-yl)oxy-9H-pyrimido[4,5-b]indol-4-yl]-3-azabicyclo[3.1.0]hexan-6-yl]methanediamine with MolForge

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Frequently Asked Questions

What is the IUPAC name of N'-[4-[(3S,4R)-3-amino-6-azaspiro[3.4]octan-6-yl]-6-fluoro-2-(2-methylpyrimidin-5-yl)oxy-9H-pyrimido[4,5-b]indol-8-yl]-N-[(1R,5S)-3-[8-[[(7S)-7-amino-2-[6-fluoro-8-(methylamino)-2-(2-methylpyrimidin-5-yl)oxy-9H-pyrimido[4,5-b]indol-4-yl]-2-azaspiro[3.3]heptan-6-yl]methylamino]-6-fluoro-2-(2-methylpyrimidin-5-yl)oxy-9H-pyrimido[4,5-b]indol-4-yl]-3-azabicyclo[3.1.0]hexan-6-yl]methanediamine?
The IUPAC name of N'-[4-[(3S,4R)-3-amino-6-azaspiro[3.4]octan-6-yl]-6-fluoro-2-(2-methylpyrimidin-5-yl)oxy-9H-pyrimido[4,5-b]indol-8-yl]-N-[(1R,5S)-3-[8-[[(7S)-7-amino-2-[6-fluoro-8-(methylamino)-2-(2-methylpyrimidin-5-yl)oxy-9H-pyrimido[4,5-b]indol-4-yl]-2-azaspiro[3.3]heptan-6-yl]methylamino]-6-fluoro-2-(2-methylpyrimidin-5-yl)oxy-9H-pyrimido[4,5-b]indol-4-yl]-3-azabicyclo[3.1.0]hexan-6-yl]methanediamine (CID 155370923) is N'-[4-[(3S,4R)-3-amino-6-azaspiro[3.4]octan-6-yl]-6-fluoro-2-(2-methylpyrimidin-5-yl)oxy-9H-pyrimido[4,5-b]indol-8-yl]-N-[(1R,5S)-3-[8-[[(7S)-7-amino-2-[6-fluoro-8-(methylamino)-2-(2-methylpyrimidin-5-yl)oxy-9H-pyrimido[4,5-b]indol-4-yl]-2-azaspiro[3.3]heptan-6-yl]methylamino]-6-fluoro-2-(2-methylpyrimidin-5-yl)oxy-9H-pyrimido[4,5-b]indol-4-yl]-3-azabicyclo[3.1.0]hexan-6-yl]methanediamine.
What is the SMILES notation for N'-[4-[(3S,4R)-3-amino-6-azaspiro[3.4]octan-6-yl]-6-fluoro-2-(2-methylpyrimidin-5-yl)oxy-9H-pyrimido[4,5-b]indol-8-yl]-N-[(1R,5S)-3-[8-[[(7S)-7-amino-2-[6-fluoro-8-(methylamino)-2-(2-methylpyrimidin-5-yl)oxy-9H-pyrimido[4,5-b]indol-4-yl]-2-azaspiro[3.3]heptan-6-yl]methylamino]-6-fluoro-2-(2-methylpyrimidin-5-yl)oxy-9H-pyrimido[4,5-b]indol-4-yl]-3-azabicyclo[3.1.0]hexan-6-yl]methanediamine?
The canonical SMILES for N'-[4-[(3S,4R)-3-amino-6-azaspiro[3.4]octan-6-yl]-6-fluoro-2-(2-methylpyrimidin-5-yl)oxy-9H-pyrimido[4,5-b]indol-8-yl]-N-[(1R,5S)-3-[8-[[(7S)-7-amino-2-[6-fluoro-8-(methylamino)-2-(2-methylpyrimidin-5-yl)oxy-9H-pyrimido[4,5-b]indol-4-yl]-2-azaspiro[3.3]heptan-6-yl]methylamino]-6-fluoro-2-(2-methylpyrimidin-5-yl)oxy-9H-pyrimido[4,5-b]indol-4-yl]-3-azabicyclo[3.1.0]hexan-6-yl]methanediamine is CNc1cc(F)cc2c1[nH]c1nc(Oc3cnc(C)nc3)nc(N3CC4(CC(CNc5cc(F)cc6c5[nH]c5nc(Oc7cnc(C)nc7)nc(N7C[C@@H]8C(NCNc9cc(F)cc%10c9[nH]c9nc(Oc%11cnc(C)nc%11)nc(N%11CC[C@]%12(CC[C@@H]%12N)C%11)c9%10)[C@@H]8C7)c56)[C@@H]4N)C3)c12.
What is the InChIKey of N'-[4-[(3S,4R)-3-amino-6-azaspiro[3.4]octan-6-yl]-6-fluoro-2-(2-methylpyrimidin-5-yl)oxy-9H-pyrimido[4,5-b]indol-8-yl]-N-[(1R,5S)-3-[8-[[(7S)-7-amino-2-[6-fluoro-8-(methylamino)-2-(2-methylpyrimidin-5-yl)oxy-9H-pyrimido[4,5-b]indol-4-yl]-2-azaspiro[3.3]heptan-6-yl]methylamino]-6-fluoro-2-(2-methylpyrimidin-5-yl)oxy-9H-pyrimido[4,5-b]indol-4-yl]-3-azabicyclo[3.1.0]hexan-6-yl]methanediamine?
The InChIKey is YYZUMDACFVEFRN-GHGHIVJASA-N. The full InChI is InChI=1S/C66H65F3N24O3/c1-29-73-17-36(18-74-29)94-62-85-56-48(59(88-62)91-8-7-65(25-91)6-5-47(65)70)40-11-35(69)14-46(54(40)84-56)80-28-81-51-42-23-92(24-43(42)51)60-49-41-10-34(68)13-45(53(41)83-57(49)86-63(89-60)95-37-19-75-30(2)76-20-37)79-16-32-15-66(55(32)71)26-93(27-66)61-50-39-9-33(67)12-44(72-4)52(39)82-58(50)87-64(90-61)96-38-21-77-31(3)78-22-38/h9-14,17-22,32,42-43,47,51,55,72,79-81H,5-8,15-16,23-28,70-71H2,1-4H3,(H,82,87,90)(H,83,86,89)(H,84,85,88)/t32?,42-,43+,47-,51?,55-,65+/m0/s1.
What are the key properties of N'-[4-[(3S,4R)-3-amino-6-azaspiro[3.4]octan-6-yl]-6-fluoro-2-(2-methylpyrimidin-5-yl)oxy-9H-pyrimido[4,5-b]indol-8-yl]-N-[(1R,5S)-3-[8-[[(7S)-7-amino-2-[6-fluoro-8-(methylamino)-2-(2-methylpyrimidin-5-yl)oxy-9H-pyrimido[4,5-b]indol-4-yl]-2-azaspiro[3.3]heptan-6-yl]methylamino]-6-fluoro-2-(2-methylpyrimidin-5-yl)oxy-9H-pyrimido[4,5-b]indol-4-yl]-3-azabicyclo[3.1.0]hexan-6-yl]methanediamine?
N'-[4-[(3S,4R)-3-amino-6-azaspiro[3.4]octan-6-yl]-6-fluoro-2-(2-methylpyrimidin-5-yl)oxy-9H-pyrimido[4,5-b]indol-8-yl]-N-[(1R,5S)-3-[8-[[(7S)-7-amino-2-[6-fluoro-8-(methylamino)-2-(2-methylpyrimidin-5-yl)oxy-9H-pyrimido[4,5-b]indol-4-yl]-2-azaspiro[3.3]heptan-6-yl]methylamino]-6-fluoro-2-(2-methylpyrimidin-5-yl)oxy-9H-pyrimido[4,5-b]indol-4-yl]-3-azabicyclo[3.1.0]hexan-6-yl]methanediamine has a molecular weight of 1299.40 g/mol, XLogP of 8.77, 17 rotatable bonds, 9 hydrogen bond donors, and 24 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[4-[(3S,4R)-3-amino-6-azaspiro[3.4]octan-6-yl]-6-fluoro-2-(2-methylpyrimidin-5-yl)oxy-9H-pyrimido[4,5-b]indol-8-yl]-N-[(1R,5S)-3-[8-[[(7S)-7-amino-2-[6-fluoro-8-(methylamino)-2-(2-methylpyrimidin-5-yl)oxy-9H-pyrimido[4,5-b]indol-4-yl]-2-azaspiro[3.3]heptan-6-yl]methylamino]-6-fluoro-2-(2-methylpyrimidin-5-yl)oxy-9H-pyrimido[4,5-b]indol-4-yl]-3-azabicyclo[3.1.0]hexan-6-yl]methanediamine is sourced from PubChem (CID 155370923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).