5-[(6-amino-5-methylpyrimidin-4-yl)amino]-7-fluorospiro[2H-isoindole-3,1'-cyclohexane]-1-one

C18H20FN5O — CID 129071309

IUPAC5-[(6-amino-5-methylpyrimidin-4-yl)amino]-7-fluorospiro[2H-isoindole-3,1'-cyclohexane]-1-one
SMILESCc1c(N)ncnc1Nc1cc(F)c2c(c1)C1(CCCCC1)NC2=O
InChIInChI=1S/C18H20FN5O/c1-10-15(20)21-9-22-16(10)23-11-7-12-14(13(19)8-11)17(25)24-18(12)5-3-2-4-6-18/h7-9H,2-6H2,1H3,(H,24,25)(H3,20,21,22,23)
InChIKeyPDWRRLQJHXSQFX-UHFFFAOYSA-N
MW341.39 g/mol
LogP3.15
Rot. Bonds2

About 5-[(6-amino-5-methylpyrimidin-4-yl)amino]-7-fluorospiro[2H-isoindole-3,1'-cyclohexane]-1-one

5-[(6-amino-5-methylpyrimidin-4-yl)amino]-7-fluorospiro[2H-isoindole-3,1'-cyclohexane]-1-one (PubChem CID 129071309) has the molecular formula C18H20FN5O and a molecular weight of 341.39 g/mol. Its IUPAC name is 5-[(6-amino-5-methylpyrimidin-4-yl)amino]-7-fluorospiro[2H-isoindole-3,1'-cyclohexane]-1-one.

Molecular Properties

Compound Name5-[(6-amino-5-methylpyrimidin-4-yl)amino]-7-fluorospiro[2H-isoindole-3,1'-cyclohexane]-1-one
PubChem CID129071309
Molecular FormulaC18H20FN5O
Molecular Weight341.39 g/mol
Exact Mass341.17
IUPAC Name5-[(6-amino-5-methylpyrimidin-4-yl)amino]-7-fluorospiro[2H-isoindole-3,1'-cyclohexane]-1-one
SMILESCc1c(N)ncnc1Nc1cc(F)c2c(c1)C1(CCCCC1)NC2=O
InChIInChI=1S/C18H20FN5O/c1-10-15(20)21-9-22-16(10)23-11-7-12-14(13(19)8-11)17(25)24-18(12)5-3-2-4-6-18/h7-9H,2-6H2,1H3,(H,24,25)(H3,20,21,22,23)
InChIKeyPDWRRLQJHXSQFX-UHFFFAOYSA-N
XLogP3.15
TPSA92.93 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.39
LogP ≤ 53.15
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-[(6-amino-5-methylpyrimidin-4-yl)amino]-7-fluorospiro[2H-isoindole-3,1'-cyclohexane]-1-one?
The IUPAC name of 5-[(6-amino-5-methylpyrimidin-4-yl)amino]-7-fluorospiro[2H-isoindole-3,1'-cyclohexane]-1-one (CID 129071309) is 5-[(6-amino-5-methylpyrimidin-4-yl)amino]-7-fluorospiro[2H-isoindole-3,1'-cyclohexane]-1-one.
What is the SMILES notation for 5-[(6-amino-5-methylpyrimidin-4-yl)amino]-7-fluorospiro[2H-isoindole-3,1'-cyclohexane]-1-one?
The canonical SMILES for 5-[(6-amino-5-methylpyrimidin-4-yl)amino]-7-fluorospiro[2H-isoindole-3,1'-cyclohexane]-1-one is Cc1c(N)ncnc1Nc1cc(F)c2c(c1)C1(CCCCC1)NC2=O.
What is the InChIKey of 5-[(6-amino-5-methylpyrimidin-4-yl)amino]-7-fluorospiro[2H-isoindole-3,1'-cyclohexane]-1-one?
The InChIKey is PDWRRLQJHXSQFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20FN5O/c1-10-15(20)21-9-22-16(10)23-11-7-12-14(13(19)8-11)17(25)24-18(12)5-3-2-4-6-18/h7-9H,2-6H2,1H3,(H,24,25)(H3,20,21,22,23).
What are the key properties of 5-[(6-amino-5-methylpyrimidin-4-yl)amino]-7-fluorospiro[2H-isoindole-3,1'-cyclohexane]-1-one?
5-[(6-amino-5-methylpyrimidin-4-yl)amino]-7-fluorospiro[2H-isoindole-3,1'-cyclohexane]-1-one has a molecular weight of 341.39 g/mol, XLogP of 3.15, 2 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(6-amino-5-methylpyrimidin-4-yl)amino]-7-fluorospiro[2H-isoindole-3,1'-cyclohexane]-1-one is sourced from PubChem (CID 129071309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).