4-(7-amino-5-azaspiro[2.4]heptan-5-yl)-6-fluoro-2-[(5-fluoro-3-pyridinyl)oxy]-N-methyl-9H-pyrimido[4,5-b]indol-8-amine

C22H21F2N7O — CID 66549286

IUPAC4-(7-amino-5-azaspiro[2.4]heptan-5-yl)-6-fluoro-2-[(5-fluoro-3-pyridinyl)oxy]-N-methyl-9H-pyrimido[4,5-b]indol-8-amine
SMILESCNc1cc(F)cc2c1[nH]c1nc(Oc3cncc(F)c3)nc(N3CC(N)C4(CC4)C3)c12
InChIInChI=1S/C22H21F2N7O/c1-26-15-6-11(23)5-14-17-19(28-18(14)15)29-21(32-13-4-12(24)7-27-8-13)30-20(17)31-9-16(25)22(10-31)2-3-22/h4-8,16,26H,2-3,9-10,25H2,1H3,(H,28,29,30)
InChIKeyNRBJPYCFZDFARB-UHFFFAOYSA-N
MW437.45 g/mol
LogP3.55
Rot. Bonds4

About 4-(7-amino-5-azaspiro[2.4]heptan-5-yl)-6-fluoro-2-[(5-fluoro-3-pyridinyl)oxy]-N-methyl-9H-pyrimido[4,5-b]indol-8-amine

4-(7-amino-5-azaspiro[2.4]heptan-5-yl)-6-fluoro-2-[(5-fluoro-3-pyridinyl)oxy]-N-methyl-9H-pyrimido[4,5-b]indol-8-amine (PubChem CID 66549286) has the molecular formula C22H21F2N7O and a molecular weight of 437.45 g/mol. Its IUPAC name is 4-(7-amino-5-azaspiro[2.4]heptan-5-yl)-6-fluoro-2-[(5-fluoro-3-pyridinyl)oxy]-N-methyl-9H-pyrimido[4,5-b]indol-8-amine.

Molecular Properties

Compound Name4-(7-amino-5-azaspiro[2.4]heptan-5-yl)-6-fluoro-2-[(5-fluoro-3-pyridinyl)oxy]-N-methyl-9H-pyrimido[4,5-b]indol-8-amine
PubChem CID66549286
Molecular FormulaC22H21F2N7O
Molecular Weight437.45 g/mol
Exact Mass437.18
IUPAC Name4-(7-amino-5-azaspiro[2.4]heptan-5-yl)-6-fluoro-2-[(5-fluoro-3-pyridinyl)oxy]-N-methyl-9H-pyrimido[4,5-b]indol-8-amine
SMILESCNc1cc(F)cc2c1[nH]c1nc(Oc3cncc(F)c3)nc(N3CC(N)C4(CC4)C3)c12
InChIInChI=1S/C22H21F2N7O/c1-26-15-6-11(23)5-14-17-19(28-18(14)15)29-21(32-13-4-12(24)7-27-8-13)30-20(17)31-9-16(25)22(10-31)2-3-22/h4-8,16,26H,2-3,9-10,25H2,1H3,(H,28,29,30)
InChIKeyNRBJPYCFZDFARB-UHFFFAOYSA-N
XLogP3.55
TPSA104.98 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.45
LogP ≤ 53.55
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-(7-amino-5-azaspiro[2.4]heptan-5-yl)-6-fluoro-2-[(5-fluoro-3-pyridinyl)oxy]-N-methyl-9H-pyrimido[4,5-b]indol-8-amine?
The IUPAC name of 4-(7-amino-5-azaspiro[2.4]heptan-5-yl)-6-fluoro-2-[(5-fluoro-3-pyridinyl)oxy]-N-methyl-9H-pyrimido[4,5-b]indol-8-amine (CID 66549286) is 4-(7-amino-5-azaspiro[2.4]heptan-5-yl)-6-fluoro-2-[(5-fluoro-3-pyridinyl)oxy]-N-methyl-9H-pyrimido[4,5-b]indol-8-amine.
What is the SMILES notation for 4-(7-amino-5-azaspiro[2.4]heptan-5-yl)-6-fluoro-2-[(5-fluoro-3-pyridinyl)oxy]-N-methyl-9H-pyrimido[4,5-b]indol-8-amine?
The canonical SMILES for 4-(7-amino-5-azaspiro[2.4]heptan-5-yl)-6-fluoro-2-[(5-fluoro-3-pyridinyl)oxy]-N-methyl-9H-pyrimido[4,5-b]indol-8-amine is CNc1cc(F)cc2c1[nH]c1nc(Oc3cncc(F)c3)nc(N3CC(N)C4(CC4)C3)c12.
What is the InChIKey of 4-(7-amino-5-azaspiro[2.4]heptan-5-yl)-6-fluoro-2-[(5-fluoro-3-pyridinyl)oxy]-N-methyl-9H-pyrimido[4,5-b]indol-8-amine?
The InChIKey is NRBJPYCFZDFARB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21F2N7O/c1-26-15-6-11(23)5-14-17-19(28-18(14)15)29-21(32-13-4-12(24)7-27-8-13)30-20(17)31-9-16(25)22(10-31)2-3-22/h4-8,16,26H,2-3,9-10,25H2,1H3,(H,28,29,30).
What are the key properties of 4-(7-amino-5-azaspiro[2.4]heptan-5-yl)-6-fluoro-2-[(5-fluoro-3-pyridinyl)oxy]-N-methyl-9H-pyrimido[4,5-b]indol-8-amine?
4-(7-amino-5-azaspiro[2.4]heptan-5-yl)-6-fluoro-2-[(5-fluoro-3-pyridinyl)oxy]-N-methyl-9H-pyrimido[4,5-b]indol-8-amine has a molecular weight of 437.45 g/mol, XLogP of 3.55, 4 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(7-amino-5-azaspiro[2.4]heptan-5-yl)-6-fluoro-2-[(5-fluoro-3-pyridinyl)oxy]-N-methyl-9H-pyrimido[4,5-b]indol-8-amine is sourced from PubChem (CID 66549286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).