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

C22H23FN8 — CID 90066474

IUPAC4-[(7R)-7-amino-5-azaspiro[2.4]heptan-5-yl]-6-fluoro-N-methyl-2-(pyrimidin-5-ylmethyl)-9H-pyrimido[4,5-b]indol-8-amine
SMILESCNc1cc(F)cc2c1[nH]c1nc(Cc3cncnc3)nc(N3C[C@H](N)C4(CC4)C3)c12
InChIInChI=1S/C22H23FN8/c1-25-15-6-13(23)5-14-18-20(30-19(14)15)28-17(4-12-7-26-11-27-8-12)29-21(18)31-9-16(24)22(10-31)2-3-22/h5-8,11,16,25H,2-4,9-10,24H2,1H3,(H,28,29,30)/t16-/m0/s1
InChIKeyZADAQBUPBZKTBW-INIZCTEOSA-N
MW418.48 g/mol
LogP2.60
Rot. Bonds4

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

4-[(7R)-7-amino-5-azaspiro[2.4]heptan-5-yl]-6-fluoro-N-methyl-2-(pyrimidin-5-ylmethyl)-9H-pyrimido[4,5-b]indol-8-amine (PubChem CID 90066474) has the molecular formula C22H23FN8 and a molecular weight of 418.48 g/mol. Its IUPAC name is 4-[(7R)-7-amino-5-azaspiro[2.4]heptan-5-yl]-6-fluoro-N-methyl-2-(pyrimidin-5-ylmethyl)-9H-pyrimido[4,5-b]indol-8-amine.

Molecular Properties

Compound Name4-[(7R)-7-amino-5-azaspiro[2.4]heptan-5-yl]-6-fluoro-N-methyl-2-(pyrimidin-5-ylmethyl)-9H-pyrimido[4,5-b]indol-8-amine
PubChem CID90066474
Molecular FormulaC22H23FN8
Molecular Weight418.48 g/mol
Exact Mass418.20
IUPAC Name4-[(7R)-7-amino-5-azaspiro[2.4]heptan-5-yl]-6-fluoro-N-methyl-2-(pyrimidin-5-ylmethyl)-9H-pyrimido[4,5-b]indol-8-amine
SMILESCNc1cc(F)cc2c1[nH]c1nc(Cc3cncnc3)nc(N3C[C@H](N)C4(CC4)C3)c12
InChIInChI=1S/C22H23FN8/c1-25-15-6-13(23)5-14-18-20(30-19(14)15)28-17(4-12-7-26-11-27-8-12)29-21(18)31-9-16(24)22(10-31)2-3-22/h5-8,11,16,25H,2-4,9-10,24H2,1H3,(H,28,29,30)/t16-/m0/s1
InChIKeyZADAQBUPBZKTBW-INIZCTEOSA-N
XLogP2.60
TPSA108.64 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.48
LogP ≤ 52.60
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze 4-[(7R)-7-amino-5-azaspiro[2.4]heptan-5-yl]-6-fluoro-N-methyl-2-(pyrimidin-5-ylmethyl)-9H-pyrimido[4,5-b]indol-8-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[(7R)-7-amino-5-azaspiro[2.4]heptan-5-yl]-6-fluoro-N-methyl-2-(pyrimidin-5-ylmethyl)-9H-pyrimido[4,5-b]indol-8-amine?
The IUPAC name of 4-[(7R)-7-amino-5-azaspiro[2.4]heptan-5-yl]-6-fluoro-N-methyl-2-(pyrimidin-5-ylmethyl)-9H-pyrimido[4,5-b]indol-8-amine (CID 90066474) is 4-[(7R)-7-amino-5-azaspiro[2.4]heptan-5-yl]-6-fluoro-N-methyl-2-(pyrimidin-5-ylmethyl)-9H-pyrimido[4,5-b]indol-8-amine.
What is the SMILES notation for 4-[(7R)-7-amino-5-azaspiro[2.4]heptan-5-yl]-6-fluoro-N-methyl-2-(pyrimidin-5-ylmethyl)-9H-pyrimido[4,5-b]indol-8-amine?
The canonical SMILES for 4-[(7R)-7-amino-5-azaspiro[2.4]heptan-5-yl]-6-fluoro-N-methyl-2-(pyrimidin-5-ylmethyl)-9H-pyrimido[4,5-b]indol-8-amine is CNc1cc(F)cc2c1[nH]c1nc(Cc3cncnc3)nc(N3C[C@H](N)C4(CC4)C3)c12.
What is the InChIKey of 4-[(7R)-7-amino-5-azaspiro[2.4]heptan-5-yl]-6-fluoro-N-methyl-2-(pyrimidin-5-ylmethyl)-9H-pyrimido[4,5-b]indol-8-amine?
The InChIKey is ZADAQBUPBZKTBW-INIZCTEOSA-N. The full InChI is InChI=1S/C22H23FN8/c1-25-15-6-13(23)5-14-18-20(30-19(14)15)28-17(4-12-7-26-11-27-8-12)29-21(18)31-9-16(24)22(10-31)2-3-22/h5-8,11,16,25H,2-4,9-10,24H2,1H3,(H,28,29,30)/t16-/m0/s1.
What are the key properties of 4-[(7R)-7-amino-5-azaspiro[2.4]heptan-5-yl]-6-fluoro-N-methyl-2-(pyrimidin-5-ylmethyl)-9H-pyrimido[4,5-b]indol-8-amine?
4-[(7R)-7-amino-5-azaspiro[2.4]heptan-5-yl]-6-fluoro-N-methyl-2-(pyrimidin-5-ylmethyl)-9H-pyrimido[4,5-b]indol-8-amine has a molecular weight of 418.48 g/mol, XLogP of 2.60, 4 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(7R)-7-amino-5-azaspiro[2.4]heptan-5-yl]-6-fluoro-N-methyl-2-(pyrimidin-5-ylmethyl)-9H-pyrimido[4,5-b]indol-8-amine is sourced from PubChem (CID 90066474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).