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

C23H25FN8 — CID 90066528

IUPAC4-[(2S,3R)-2-amino-5-azaspiro[2.4]heptan-5-yl]-6-fluoro-N-methyl-2-[(2-methylpyrimidin-5-yl)methyl]-9H-pyrimido[4,5-b]indol-8-amine
SMILESCNc1cc(F)cc2c1[nH]c1nc(Cc3cnc(C)nc3)nc(N3CC[C@@]4(C[C@@H]4N)C3)c12
InChIInChI=1S/C23H25FN8/c1-12-27-9-13(10-28-12)5-18-29-21-19(15-6-14(24)7-16(26-2)20(15)31-21)22(30-18)32-4-3-23(11-32)8-17(23)25/h6-7,9-10,17,26H,3-5,8,11,25H2,1-2H3,(H,29,30,31)/t17-,23+/m0/s1
InChIKeyZIKJTZSTWMDNBR-GAJHUEQPSA-N
MW432.51 g/mol
LogP2.91
Rot. Bonds4

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

4-[(2S,3R)-2-amino-5-azaspiro[2.4]heptan-5-yl]-6-fluoro-N-methyl-2-[(2-methylpyrimidin-5-yl)methyl]-9H-pyrimido[4,5-b]indol-8-amine (PubChem CID 90066528) has the molecular formula C23H25FN8 and a molecular weight of 432.51 g/mol. Its IUPAC name is 4-[(2S,3R)-2-amino-5-azaspiro[2.4]heptan-5-yl]-6-fluoro-N-methyl-2-[(2-methylpyrimidin-5-yl)methyl]-9H-pyrimido[4,5-b]indol-8-amine.

Molecular Properties

Compound Name4-[(2S,3R)-2-amino-5-azaspiro[2.4]heptan-5-yl]-6-fluoro-N-methyl-2-[(2-methylpyrimidin-5-yl)methyl]-9H-pyrimido[4,5-b]indol-8-amine
PubChem CID90066528
Molecular FormulaC23H25FN8
Molecular Weight432.51 g/mol
Exact Mass432.22
IUPAC Name4-[(2S,3R)-2-amino-5-azaspiro[2.4]heptan-5-yl]-6-fluoro-N-methyl-2-[(2-methylpyrimidin-5-yl)methyl]-9H-pyrimido[4,5-b]indol-8-amine
SMILESCNc1cc(F)cc2c1[nH]c1nc(Cc3cnc(C)nc3)nc(N3CC[C@@]4(C[C@@H]4N)C3)c12
InChIInChI=1S/C23H25FN8/c1-12-27-9-13(10-28-12)5-18-29-21-19(15-6-14(24)7-16(26-2)20(15)31-21)22(30-18)32-4-3-23(11-32)8-17(23)25/h6-7,9-10,17,26H,3-5,8,11,25H2,1-2H3,(H,29,30,31)/t17-,23+/m0/s1
InChIKeyZIKJTZSTWMDNBR-GAJHUEQPSA-N
XLogP2.91
TPSA108.64 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.51
LogP ≤ 52.91
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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

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Frequently Asked Questions

What is the IUPAC name of 4-[(2S,3R)-2-amino-5-azaspiro[2.4]heptan-5-yl]-6-fluoro-N-methyl-2-[(2-methylpyrimidin-5-yl)methyl]-9H-pyrimido[4,5-b]indol-8-amine?
The IUPAC name of 4-[(2S,3R)-2-amino-5-azaspiro[2.4]heptan-5-yl]-6-fluoro-N-methyl-2-[(2-methylpyrimidin-5-yl)methyl]-9H-pyrimido[4,5-b]indol-8-amine (CID 90066528) is 4-[(2S,3R)-2-amino-5-azaspiro[2.4]heptan-5-yl]-6-fluoro-N-methyl-2-[(2-methylpyrimidin-5-yl)methyl]-9H-pyrimido[4,5-b]indol-8-amine.
What is the SMILES notation for 4-[(2S,3R)-2-amino-5-azaspiro[2.4]heptan-5-yl]-6-fluoro-N-methyl-2-[(2-methylpyrimidin-5-yl)methyl]-9H-pyrimido[4,5-b]indol-8-amine?
The canonical SMILES for 4-[(2S,3R)-2-amino-5-azaspiro[2.4]heptan-5-yl]-6-fluoro-N-methyl-2-[(2-methylpyrimidin-5-yl)methyl]-9H-pyrimido[4,5-b]indol-8-amine is CNc1cc(F)cc2c1[nH]c1nc(Cc3cnc(C)nc3)nc(N3CC[C@@]4(C[C@@H]4N)C3)c12.
What is the InChIKey of 4-[(2S,3R)-2-amino-5-azaspiro[2.4]heptan-5-yl]-6-fluoro-N-methyl-2-[(2-methylpyrimidin-5-yl)methyl]-9H-pyrimido[4,5-b]indol-8-amine?
The InChIKey is ZIKJTZSTWMDNBR-GAJHUEQPSA-N. The full InChI is InChI=1S/C23H25FN8/c1-12-27-9-13(10-28-12)5-18-29-21-19(15-6-14(24)7-16(26-2)20(15)31-21)22(30-18)32-4-3-23(11-32)8-17(23)25/h6-7,9-10,17,26H,3-5,8,11,25H2,1-2H3,(H,29,30,31)/t17-,23+/m0/s1.
What are the key properties of 4-[(2S,3R)-2-amino-5-azaspiro[2.4]heptan-5-yl]-6-fluoro-N-methyl-2-[(2-methylpyrimidin-5-yl)methyl]-9H-pyrimido[4,5-b]indol-8-amine?
4-[(2S,3R)-2-amino-5-azaspiro[2.4]heptan-5-yl]-6-fluoro-N-methyl-2-[(2-methylpyrimidin-5-yl)methyl]-9H-pyrimido[4,5-b]indol-8-amine has a molecular weight of 432.51 g/mol, XLogP of 2.91, 4 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2S,3R)-2-amino-5-azaspiro[2.4]heptan-5-yl]-6-fluoro-N-methyl-2-[(2-methylpyrimidin-5-yl)methyl]-9H-pyrimido[4,5-b]indol-8-amine is sourced from PubChem (CID 90066528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).