N'-[4-[(2S,3R)-2-amino-5-azaspiro[2.4]heptan-5-yl]-6-fluoro-2-[(2-methylpyrimidin-5-yl)methyl]-9H-pyrimido[4,5-b]indol-8-yl]-N-[(2R,3R)-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]methanediamine

C46H48F2N16 — CID 155392411

IUPACN'-[4-[(2S,3R)-2-amino-5-azaspiro[2.4]heptan-5-yl]-6-fluoro-2-[(2-methylpyrimidin-5-yl)methyl]-9H-pyrimido[4,5-b]indol-8-yl]-N-[(2R,3R)-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]methanediamine
SMILESCNc1cc(F)cc2c1[nH]c1nc(Cc3cnc(C)nc3)nc(N3CC[C@@]4(C[C@H]4NCNc4cc(F)cc5c4[nH]c4nc(Cc6cnc(C)nc6)nc(N6CC[C@@]7(C[C@@H]7N)C6)c45)C3)c12
InChIInChI=1S/C46H48F2N16/c1-23-51-16-25(17-52-23)8-35-57-41-37(29-10-27(47)12-31(50-3)39(29)61-41)44(60-35)64-7-5-46(21-64)15-34(46)56-22-55-32-13-28(48)11-30-38-42(62-40(30)32)58-36(9-26-18-53-24(2)54-19-26)59-43(38)63-6-4-45(20-63)14-33(45)49/h10-13,16-19,33-34,50,55-56H,4-9,14-15,20-22,49H2,1-3H3,(H,57,60,61)(H,58,59,62)/t33-,34+,45+,46+/m0/s1
InChIKeyJEIVENPSOZWTFW-HRQKAGCMSA-N
MW863.00 g/mol
LogP5.79
Rot. Bonds11

About N'-[4-[(2S,3R)-2-amino-5-azaspiro[2.4]heptan-5-yl]-6-fluoro-2-[(2-methylpyrimidin-5-yl)methyl]-9H-pyrimido[4,5-b]indol-8-yl]-N-[(2R,3R)-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]methanediamine

N'-[4-[(2S,3R)-2-amino-5-azaspiro[2.4]heptan-5-yl]-6-fluoro-2-[(2-methylpyrimidin-5-yl)methyl]-9H-pyrimido[4,5-b]indol-8-yl]-N-[(2R,3R)-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]methanediamine (PubChem CID 155392411) has the molecular formula C46H48F2N16 and a molecular weight of 863.00 g/mol. Its IUPAC name is N'-[4-[(2S,3R)-2-amino-5-azaspiro[2.4]heptan-5-yl]-6-fluoro-2-[(2-methylpyrimidin-5-yl)methyl]-9H-pyrimido[4,5-b]indol-8-yl]-N-[(2R,3R)-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]methanediamine.

Molecular Properties

Compound NameN'-[4-[(2S,3R)-2-amino-5-azaspiro[2.4]heptan-5-yl]-6-fluoro-2-[(2-methylpyrimidin-5-yl)methyl]-9H-pyrimido[4,5-b]indol-8-yl]-N-[(2R,3R)-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]methanediamine
PubChem CID155392411
Molecular FormulaC46H48F2N16
Molecular Weight863.00 g/mol
Exact Mass862.42
IUPAC NameN'-[4-[(2S,3R)-2-amino-5-azaspiro[2.4]heptan-5-yl]-6-fluoro-2-[(2-methylpyrimidin-5-yl)methyl]-9H-pyrimido[4,5-b]indol-8-yl]-N-[(2R,3R)-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]methanediamine
SMILESCNc1cc(F)cc2c1[nH]c1nc(Cc3cnc(C)nc3)nc(N3CC[C@@]4(C[C@H]4NCNc4cc(F)cc5c4[nH]c4nc(Cc6cnc(C)nc6)nc(N6CC[C@@]7(C[C@@H]7N)C6)c45)C3)c12
InChIInChI=1S/C46H48F2N16/c1-23-51-16-25(17-52-23)8-35-57-41-37(29-10-27(47)12-31(50-3)39(29)61-41)44(60-35)64-7-5-46(21-64)15-34(46)56-22-55-32-13-28(48)11-30-38-42(62-40(30)32)58-36(9-26-18-53-24(2)54-19-26)59-43(38)63-6-4-45(20-63)14-33(45)49/h10-13,16-19,33-34,50,55-56H,4-9,14-15,20-22,49H2,1-3H3,(H,57,60,61)(H,58,59,62)/t33-,34+,45+,46+/m0/s1
InChIKeyJEIVENPSOZWTFW-HRQKAGCMSA-N
XLogP5.79
TPSA203.29 Ų
H-Bond Donors6
H-Bond Acceptors14
Rotatable Bonds11
Heavy Atoms64
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 500863.00
LogP ≤ 55.79
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

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

Analyze N'-[4-[(2S,3R)-2-amino-5-azaspiro[2.4]heptan-5-yl]-6-fluoro-2-[(2-methylpyrimidin-5-yl)methyl]-9H-pyrimido[4,5-b]indol-8-yl]-N-[(2R,3R)-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]methanediamine with MolForge

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Frequently Asked Questions

What is the IUPAC name of N'-[4-[(2S,3R)-2-amino-5-azaspiro[2.4]heptan-5-yl]-6-fluoro-2-[(2-methylpyrimidin-5-yl)methyl]-9H-pyrimido[4,5-b]indol-8-yl]-N-[(2R,3R)-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]methanediamine?
The IUPAC name of N'-[4-[(2S,3R)-2-amino-5-azaspiro[2.4]heptan-5-yl]-6-fluoro-2-[(2-methylpyrimidin-5-yl)methyl]-9H-pyrimido[4,5-b]indol-8-yl]-N-[(2R,3R)-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]methanediamine (CID 155392411) is N'-[4-[(2S,3R)-2-amino-5-azaspiro[2.4]heptan-5-yl]-6-fluoro-2-[(2-methylpyrimidin-5-yl)methyl]-9H-pyrimido[4,5-b]indol-8-yl]-N-[(2R,3R)-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]methanediamine.
What is the SMILES notation for N'-[4-[(2S,3R)-2-amino-5-azaspiro[2.4]heptan-5-yl]-6-fluoro-2-[(2-methylpyrimidin-5-yl)methyl]-9H-pyrimido[4,5-b]indol-8-yl]-N-[(2R,3R)-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]methanediamine?
The canonical SMILES for N'-[4-[(2S,3R)-2-amino-5-azaspiro[2.4]heptan-5-yl]-6-fluoro-2-[(2-methylpyrimidin-5-yl)methyl]-9H-pyrimido[4,5-b]indol-8-yl]-N-[(2R,3R)-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]methanediamine is CNc1cc(F)cc2c1[nH]c1nc(Cc3cnc(C)nc3)nc(N3CC[C@@]4(C[C@H]4NCNc4cc(F)cc5c4[nH]c4nc(Cc6cnc(C)nc6)nc(N6CC[C@@]7(C[C@@H]7N)C6)c45)C3)c12.
What is the InChIKey of N'-[4-[(2S,3R)-2-amino-5-azaspiro[2.4]heptan-5-yl]-6-fluoro-2-[(2-methylpyrimidin-5-yl)methyl]-9H-pyrimido[4,5-b]indol-8-yl]-N-[(2R,3R)-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]methanediamine?
The InChIKey is JEIVENPSOZWTFW-HRQKAGCMSA-N. The full InChI is InChI=1S/C46H48F2N16/c1-23-51-16-25(17-52-23)8-35-57-41-37(29-10-27(47)12-31(50-3)39(29)61-41)44(60-35)64-7-5-46(21-64)15-34(46)56-22-55-32-13-28(48)11-30-38-42(62-40(30)32)58-36(9-26-18-53-24(2)54-19-26)59-43(38)63-6-4-45(20-63)14-33(45)49/h10-13,16-19,33-34,50,55-56H,4-9,14-15,20-22,49H2,1-3H3,(H,57,60,61)(H,58,59,62)/t33-,34+,45+,46+/m0/s1.
What are the key properties of N'-[4-[(2S,3R)-2-amino-5-azaspiro[2.4]heptan-5-yl]-6-fluoro-2-[(2-methylpyrimidin-5-yl)methyl]-9H-pyrimido[4,5-b]indol-8-yl]-N-[(2R,3R)-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]methanediamine?
N'-[4-[(2S,3R)-2-amino-5-azaspiro[2.4]heptan-5-yl]-6-fluoro-2-[(2-methylpyrimidin-5-yl)methyl]-9H-pyrimido[4,5-b]indol-8-yl]-N-[(2R,3R)-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]methanediamine has a molecular weight of 863.00 g/mol, XLogP of 5.79, 11 rotatable bonds, 6 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[4-[(2S,3R)-2-amino-5-azaspiro[2.4]heptan-5-yl]-6-fluoro-2-[(2-methylpyrimidin-5-yl)methyl]-9H-pyrimido[4,5-b]indol-8-yl]-N-[(2R,3R)-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]methanediamine is sourced from PubChem (CID 155392411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).