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

C24H27F3N6O3 — CID 166523338

IUPAC6-[(3S,4S)-4-amino-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]-3-[1-[4-(trifluoromethoxy)phenyl]cyclopropyl]-2,5-dihydropyrazolo[3,4-d]pyrimidin-4-one
SMILESC[C@@H]1OCC2(CCN(c3nc4n[nH]c(C5(c6ccc(OC(F)(F)F)cc6)CC5)c4c(=O)[nH]3)CC2)[C@@H]1N
InChIInChI=1S/C24H27F3N6O3/c1-13-17(28)22(12-35-13)8-10-33(11-9-22)21-29-19-16(20(34)30-21)18(31-32-19)23(6-7-23)14-2-4-15(5-3-14)36-24(25,26)27/h2-5,13,17H,6-12,28H2,1H3,(H2,29,30,31,32,34)/t13-,17+/m0/s1
InChIKeyFGBCIBOBUYCSNK-SUMWQHHRSA-N
MW504.51 g/mol
LogP2.96
Rot. Bonds4

About 6-[(3S,4S)-4-amino-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]-3-[1-[4-(trifluoromethoxy)phenyl]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-[4-(trifluoromethoxy)phenyl]cyclopropyl]-2,5-dihydropyrazolo[3,4-d]pyrimidin-4-one (PubChem CID 166523338) has the molecular formula C24H27F3N6O3 and a molecular weight of 504.51 g/mol. Its IUPAC name is 6-[(3S,4S)-4-amino-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]-3-[1-[4-(trifluoromethoxy)phenyl]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-[4-(trifluoromethoxy)phenyl]cyclopropyl]-2,5-dihydropyrazolo[3,4-d]pyrimidin-4-one
PubChem CID166523338
Molecular FormulaC24H27F3N6O3
Molecular Weight504.51 g/mol
Exact Mass504.21
IUPAC Name6-[(3S,4S)-4-amino-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]-3-[1-[4-(trifluoromethoxy)phenyl]cyclopropyl]-2,5-dihydropyrazolo[3,4-d]pyrimidin-4-one
SMILESC[C@@H]1OCC2(CCN(c3nc4n[nH]c(C5(c6ccc(OC(F)(F)F)cc6)CC5)c4c(=O)[nH]3)CC2)[C@@H]1N
InChIInChI=1S/C24H27F3N6O3/c1-13-17(28)22(12-35-13)8-10-33(11-9-22)21-29-19-16(20(34)30-21)18(31-32-19)23(6-7-23)14-2-4-15(5-3-14)36-24(25,26)27/h2-5,13,17H,6-12,28H2,1H3,(H2,29,30,31,32,34)/t13-,17+/m0/s1
InChIKeyFGBCIBOBUYCSNK-SUMWQHHRSA-N
XLogP2.96
TPSA122.15 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500504.51
LogP ≤ 52.96
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze 6-[(3S,4S)-4-amino-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]-3-[1-[4-(trifluoromethoxy)phenyl]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-[4-(trifluoromethoxy)phenyl]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-[4-(trifluoromethoxy)phenyl]cyclopropyl]-2,5-dihydropyrazolo[3,4-d]pyrimidin-4-one (CID 166523338) is 6-[(3S,4S)-4-amino-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]-3-[1-[4-(trifluoromethoxy)phenyl]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-[4-(trifluoromethoxy)phenyl]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-[4-(trifluoromethoxy)phenyl]cyclopropyl]-2,5-dihydropyrazolo[3,4-d]pyrimidin-4-one is C[C@@H]1OCC2(CCN(c3nc4n[nH]c(C5(c6ccc(OC(F)(F)F)cc6)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-[4-(trifluoromethoxy)phenyl]cyclopropyl]-2,5-dihydropyrazolo[3,4-d]pyrimidin-4-one?
The InChIKey is FGBCIBOBUYCSNK-SUMWQHHRSA-N. The full InChI is InChI=1S/C24H27F3N6O3/c1-13-17(28)22(12-35-13)8-10-33(11-9-22)21-29-19-16(20(34)30-21)18(31-32-19)23(6-7-23)14-2-4-15(5-3-14)36-24(25,26)27/h2-5,13,17H,6-12,28H2,1H3,(H2,29,30,31,32,34)/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-[4-(trifluoromethoxy)phenyl]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-[4-(trifluoromethoxy)phenyl]cyclopropyl]-2,5-dihydropyrazolo[3,4-d]pyrimidin-4-one has a molecular weight of 504.51 g/mol, XLogP of 2.96, 4 rotatable bonds, 3 hydrogen bond donors, and 7 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-[4-(trifluoromethoxy)phenyl]cyclopropyl]-2,5-dihydropyrazolo[3,4-d]pyrimidin-4-one is sourced from PubChem (CID 166523338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).