6-[(3S,4S)-4-amino-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]-3-[1-(2-fluorophenyl)cyclopropyl]-2,5-dihydropyrazolo[3,4-d]pyrimidin-4-one

C23H27FN6O2 — CID 166523175

IUPAC6-[(3S,4S)-4-amino-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]-3-[1-(2-fluorophenyl)cyclopropyl]-2,5-dihydropyrazolo[3,4-d]pyrimidin-4-one
SMILESC[C@@H]1OCC2(CCN(c3nc4n[nH]c(C5(c6ccccc6F)CC5)c4c(=O)[nH]3)CC2)[C@@H]1N
InChIInChI=1S/C23H27FN6O2/c1-13-17(25)22(12-32-13)8-10-30(11-9-22)21-26-19-16(20(31)27-21)18(28-29-19)23(6-7-23)14-4-2-3-5-15(14)24/h2-5,13,17H,6-12,25H2,1H3,(H2,26,27,28,29,31)/t13-,17+/m0/s1
InChIKeyOXDMBJPJUVYBMD-SUMWQHHRSA-N
MW438.51 g/mol
LogP2.20
Rot. Bonds3

About 6-[(3S,4S)-4-amino-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]-3-[1-(2-fluorophenyl)cyclopropyl]-2,5-dihydropyrazolo[3,4-d]pyrimidin-4-one

6-[(3S,4S)-4-amino-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]-3-[1-(2-fluorophenyl)cyclopropyl]-2,5-dihydropyrazolo[3,4-d]pyrimidin-4-one (PubChem CID 166523175) has the molecular formula C23H27FN6O2 and a molecular weight of 438.51 g/mol. Its IUPAC name is 6-[(3S,4S)-4-amino-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]-3-[1-(2-fluorophenyl)cyclopropyl]-2,5-dihydropyrazolo[3,4-d]pyrimidin-4-one.

Molecular Properties

Compound Name6-[(3S,4S)-4-amino-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]-3-[1-(2-fluorophenyl)cyclopropyl]-2,5-dihydropyrazolo[3,4-d]pyrimidin-4-one
PubChem CID166523175
Molecular FormulaC23H27FN6O2
Molecular Weight438.51 g/mol
Exact Mass438.22
IUPAC Name6-[(3S,4S)-4-amino-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]-3-[1-(2-fluorophenyl)cyclopropyl]-2,5-dihydropyrazolo[3,4-d]pyrimidin-4-one
SMILESC[C@@H]1OCC2(CCN(c3nc4n[nH]c(C5(c6ccccc6F)CC5)c4c(=O)[nH]3)CC2)[C@@H]1N
InChIInChI=1S/C23H27FN6O2/c1-13-17(25)22(12-32-13)8-10-30(11-9-22)21-26-19-16(20(31)27-21)18(28-29-19)23(6-7-23)14-4-2-3-5-15(14)24/h2-5,13,17H,6-12,25H2,1H3,(H2,26,27,28,29,31)/t13-,17+/m0/s1
InChIKeyOXDMBJPJUVYBMD-SUMWQHHRSA-N
XLogP2.20
TPSA112.92 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.51
LogP ≤ 52.20
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze 6-[(3S,4S)-4-amino-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]-3-[1-(2-fluorophenyl)cyclopropyl]-2,5-dihydropyrazolo[3,4-d]pyrimidin-4-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6-[(3S,4S)-4-amino-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]-3-[1-(2-fluorophenyl)cyclopropyl]-2,5-dihydropyrazolo[3,4-d]pyrimidin-4-one?
The IUPAC name of 6-[(3S,4S)-4-amino-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]-3-[1-(2-fluorophenyl)cyclopropyl]-2,5-dihydropyrazolo[3,4-d]pyrimidin-4-one (CID 166523175) is 6-[(3S,4S)-4-amino-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]-3-[1-(2-fluorophenyl)cyclopropyl]-2,5-dihydropyrazolo[3,4-d]pyrimidin-4-one.
What is the SMILES notation for 6-[(3S,4S)-4-amino-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]-3-[1-(2-fluorophenyl)cyclopropyl]-2,5-dihydropyrazolo[3,4-d]pyrimidin-4-one?
The canonical SMILES for 6-[(3S,4S)-4-amino-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]-3-[1-(2-fluorophenyl)cyclopropyl]-2,5-dihydropyrazolo[3,4-d]pyrimidin-4-one is C[C@@H]1OCC2(CCN(c3nc4n[nH]c(C5(c6ccccc6F)CC5)c4c(=O)[nH]3)CC2)[C@@H]1N.
What is the InChIKey of 6-[(3S,4S)-4-amino-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]-3-[1-(2-fluorophenyl)cyclopropyl]-2,5-dihydropyrazolo[3,4-d]pyrimidin-4-one?
The InChIKey is OXDMBJPJUVYBMD-SUMWQHHRSA-N. The full InChI is InChI=1S/C23H27FN6O2/c1-13-17(25)22(12-32-13)8-10-30(11-9-22)21-26-19-16(20(31)27-21)18(28-29-19)23(6-7-23)14-4-2-3-5-15(14)24/h2-5,13,17H,6-12,25H2,1H3,(H2,26,27,28,29,31)/t13-,17+/m0/s1.
What are the key properties of 6-[(3S,4S)-4-amino-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]-3-[1-(2-fluorophenyl)cyclopropyl]-2,5-dihydropyrazolo[3,4-d]pyrimidin-4-one?
6-[(3S,4S)-4-amino-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]-3-[1-(2-fluorophenyl)cyclopropyl]-2,5-dihydropyrazolo[3,4-d]pyrimidin-4-one has a molecular weight of 438.51 g/mol, XLogP of 2.20, 3 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(3S,4S)-4-amino-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]-3-[1-(2-fluorophenyl)cyclopropyl]-2,5-dihydropyrazolo[3,4-d]pyrimidin-4-one is sourced from PubChem (CID 166523175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).