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

C24H29FN6O3 — CID 166523277

IUPAC6-[(3S,4S)-4-amino-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]-3-[1-(3-fluoro-5-methoxyphenyl)cyclopropyl]-2,5-dihydropyrazolo[3,4-d]pyrimidin-4-one
SMILESCOc1cc(F)cc(C2(c3[nH]nc4nc(N5CCC6(CC5)CO[C@@H](C)[C@H]6N)[nH]c(=O)c34)CC2)c1
InChIInChI=1S/C24H29FN6O3/c1-13-18(26)23(12-34-13)5-7-31(8-6-23)22-27-20-17(21(32)28-22)19(29-30-20)24(3-4-24)14-9-15(25)11-16(10-14)33-2/h9-11,13,18H,3-8,12,26H2,1-2H3,(H2,27,28,29,30,32)/t13-,18+/m0/s1
InChIKeyPEFHFPSSCTYJBJ-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-(3-fluoro-5-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-(3-fluoro-5-methoxyphenyl)cyclopropyl]-2,5-dihydropyrazolo[3,4-d]pyrimidin-4-one (PubChem CID 166523277) 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-(3-fluoro-5-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-(3-fluoro-5-methoxyphenyl)cyclopropyl]-2,5-dihydropyrazolo[3,4-d]pyrimidin-4-one
PubChem CID166523277
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-(3-fluoro-5-methoxyphenyl)cyclopropyl]-2,5-dihydropyrazolo[3,4-d]pyrimidin-4-one
SMILESCOc1cc(F)cc(C2(c3[nH]nc4nc(N5CCC6(CC5)CO[C@@H](C)[C@H]6N)[nH]c(=O)c34)CC2)c1
InChIInChI=1S/C24H29FN6O3/c1-13-18(26)23(12-34-13)5-7-31(8-6-23)22-27-20-17(21(32)28-22)19(29-30-20)24(3-4-24)14-9-15(25)11-16(10-14)33-2/h9-11,13,18H,3-8,12,26H2,1-2H3,(H2,27,28,29,30,32)/t13-,18+/m0/s1
InChIKeyPEFHFPSSCTYJBJ-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-(3-fluoro-5-methoxyphenyl)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-(3-fluoro-5-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-(3-fluoro-5-methoxyphenyl)cyclopropyl]-2,5-dihydropyrazolo[3,4-d]pyrimidin-4-one (CID 166523277) is 6-[(3S,4S)-4-amino-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]-3-[1-(3-fluoro-5-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-(3-fluoro-5-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-(3-fluoro-5-methoxyphenyl)cyclopropyl]-2,5-dihydropyrazolo[3,4-d]pyrimidin-4-one is COc1cc(F)cc(C2(c3[nH]nc4nc(N5CCC6(CC5)CO[C@@H](C)[C@H]6N)[nH]c(=O)c34)CC2)c1.
What is the InChIKey of 6-[(3S,4S)-4-amino-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]-3-[1-(3-fluoro-5-methoxyphenyl)cyclopropyl]-2,5-dihydropyrazolo[3,4-d]pyrimidin-4-one?
The InChIKey is PEFHFPSSCTYJBJ-SCLBCKFNSA-N. The full InChI is InChI=1S/C24H29FN6O3/c1-13-18(26)23(12-34-13)5-7-31(8-6-23)22-27-20-17(21(32)28-22)19(29-30-20)24(3-4-24)14-9-15(25)11-16(10-14)33-2/h9-11,13,18H,3-8,12,26H2,1-2H3,(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-(3-fluoro-5-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-(3-fluoro-5-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-(3-fluoro-5-methoxyphenyl)cyclopropyl]-2,5-dihydropyrazolo[3,4-d]pyrimidin-4-one is sourced from PubChem (CID 166523277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).