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

C24H29FN6O3 — CID 166523297

IUPAC6-[(3S,4S)-4-amino-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]-3-[1-(4-fluoro-3-methoxyphenyl)cyclopropyl]-2,5-dihydropyrazolo[3,4-d]pyrimidin-4-one
SMILESCOc1cc(C2(c3[nH]nc4nc(N5CCC6(CC5)CO[C@@H](C)[C@H]6N)[nH]c(=O)c34)CC2)ccc1F
InChIInChI=1S/C24H29FN6O3/c1-13-18(26)23(12-34-13)7-9-31(10-8-23)22-27-20-17(21(32)28-22)19(29-30-20)24(5-6-24)14-3-4-15(25)16(11-14)33-2/h3-4,11,13,18H,5-10,12,26H2,1-2H3,(H2,27,28,29,30,32)/t13-,18+/m0/s1
InChIKeyLSHPONCGIYMQFR-SCLBCKFNSA-N
MW468.53 g/mol
LogP2.21
Rot. Bonds4

About 6-[(3S,4S)-4-amino-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]-3-[1-(4-fluoro-3-methoxyphenyl)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-fluoro-3-methoxyphenyl)cyclopropyl]-2,5-dihydropyrazolo[3,4-d]pyrimidin-4-one (PubChem CID 166523297) has the molecular formula C24H29FN6O3 and a molecular weight of 468.53 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-fluoro-3-methoxyphenyl)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-fluoro-3-methoxyphenyl)cyclopropyl]-2,5-dihydropyrazolo[3,4-d]pyrimidin-4-one
PubChem CID166523297
Molecular FormulaC24H29FN6O3
Molecular Weight468.53 g/mol
Exact Mass468.23
IUPAC Name6-[(3S,4S)-4-amino-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]-3-[1-(4-fluoro-3-methoxyphenyl)cyclopropyl]-2,5-dihydropyrazolo[3,4-d]pyrimidin-4-one
SMILESCOc1cc(C2(c3[nH]nc4nc(N5CCC6(CC5)CO[C@@H](C)[C@H]6N)[nH]c(=O)c34)CC2)ccc1F
InChIInChI=1S/C24H29FN6O3/c1-13-18(26)23(12-34-13)7-9-31(10-8-23)22-27-20-17(21(32)28-22)19(29-30-20)24(5-6-24)14-3-4-15(25)16(11-14)33-2/h3-4,11,13,18H,5-10,12,26H2,1-2H3,(H2,27,28,29,30,32)/t13-,18+/m0/s1
InChIKeyLSHPONCGIYMQFR-SCLBCKFNSA-N
XLogP2.21
TPSA122.15 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.53
LogP ≤ 52.21
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-fluoro-3-methoxyphenyl)cyclopropyl]-2,5-dihydropyrazolo[3,4-d]pyrimidin-4-one with MolForge

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Related Compounds

CID 124147836
CID 124147836
CID 138613499
CID 138613499
CID 138613560
CID 138613560
CID 156525190
CID 156525190
CID 156525286
CID 156525286
CID 166523175
CID 166523175
CID 166523188
CID 166523188
CID 166523211
CID 166523211
CID 166523233
CID 166523233
CID 166523244
CID 166523244
CID 166523277
CID 166523277
CID 166523286
CID 166523286

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-fluoro-3-methoxyphenyl)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-fluoro-3-methoxyphenyl)cyclopropyl]-2,5-dihydropyrazolo[3,4-d]pyrimidin-4-one (CID 166523297) is 6-[(3S,4S)-4-amino-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]-3-[1-(4-fluoro-3-methoxyphenyl)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-fluoro-3-methoxyphenyl)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-fluoro-3-methoxyphenyl)cyclopropyl]-2,5-dihydropyrazolo[3,4-d]pyrimidin-4-one is COc1cc(C2(c3[nH]nc4nc(N5CCC6(CC5)CO[C@@H](C)[C@H]6N)[nH]c(=O)c34)CC2)ccc1F.
What is the InChIKey of 6-[(3S,4S)-4-amino-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]-3-[1-(4-fluoro-3-methoxyphenyl)cyclopropyl]-2,5-dihydropyrazolo[3,4-d]pyrimidin-4-one?
The InChIKey is LSHPONCGIYMQFR-SCLBCKFNSA-N. The full InChI is InChI=1S/C24H29FN6O3/c1-13-18(26)23(12-34-13)7-9-31(10-8-23)22-27-20-17(21(32)28-22)19(29-30-20)24(5-6-24)14-3-4-15(25)16(11-14)33-2/h3-4,11,13,18H,5-10,12,26H2,1-2H3,(H2,27,28,29,30,32)/t13-,18+/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-fluoro-3-methoxyphenyl)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-fluoro-3-methoxyphenyl)cyclopropyl]-2,5-dihydropyrazolo[3,4-d]pyrimidin-4-one has a molecular weight of 468.53 g/mol, XLogP of 2.21, 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-fluoro-3-methoxyphenyl)cyclopropyl]-2,5-dihydropyrazolo[3,4-d]pyrimidin-4-one is sourced from PubChem (CID 166523297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).