2-[(3S,4S)-4-amino-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]-3-methyl-5-pyridin-4-yl-7H-pyrrolo[3,4-d]pyrimidin-4-one

C21H26N6O2 — CID 159251342

IUPAC2-[(3S,4S)-4-amino-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]-3-methyl-5-pyridin-4-yl-7H-pyrrolo[3,4-d]pyrimidin-4-one
SMILESC[C@@H]1OCC2(CCN(c3nc4c(c(=O)n3C)C(c3ccncc3)=NC4)CC2)[C@@H]1N
InChIInChI=1S/C21H26N6O2/c1-13-18(22)21(12-29-13)5-9-27(10-6-21)20-25-15-11-24-17(14-3-7-23-8-4-14)16(15)19(28)26(20)2/h3-4,7-8,13,18H,5-6,9-12,22H2,1-2H3/t13-,18+/m0/s1
InChIKeyKVIKNUKBQPCBGF-SCLBCKFNSA-N
MW394.48 g/mol
LogP0.86
Rot. Bonds2

About 2-[(3S,4S)-4-amino-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]-3-methyl-5-pyridin-4-yl-7H-pyrrolo[3,4-d]pyrimidin-4-one

2-[(3S,4S)-4-amino-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]-3-methyl-5-pyridin-4-yl-7H-pyrrolo[3,4-d]pyrimidin-4-one (PubChem CID 159251342) has the molecular formula C21H26N6O2 and a molecular weight of 394.48 g/mol. Its IUPAC name is 2-[(3S,4S)-4-amino-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]-3-methyl-5-pyridin-4-yl-7H-pyrrolo[3,4-d]pyrimidin-4-one.

Molecular Properties

Compound Name2-[(3S,4S)-4-amino-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]-3-methyl-5-pyridin-4-yl-7H-pyrrolo[3,4-d]pyrimidin-4-one
PubChem CID159251342
Molecular FormulaC21H26N6O2
Molecular Weight394.48 g/mol
Exact Mass394.21
IUPAC Name2-[(3S,4S)-4-amino-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]-3-methyl-5-pyridin-4-yl-7H-pyrrolo[3,4-d]pyrimidin-4-one
SMILESC[C@@H]1OCC2(CCN(c3nc4c(c(=O)n3C)C(c3ccncc3)=NC4)CC2)[C@@H]1N
InChIInChI=1S/C21H26N6O2/c1-13-18(22)21(12-29-13)5-9-27(10-6-21)20-25-15-11-24-17(14-3-7-23-8-4-14)16(15)19(28)26(20)2/h3-4,7-8,13,18H,5-6,9-12,22H2,1-2H3/t13-,18+/m0/s1
InChIKeyKVIKNUKBQPCBGF-SCLBCKFNSA-N
XLogP0.86
TPSA98.63 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.48
LogP ≤ 50.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 2-[(3S,4S)-4-amino-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]-3-methyl-5-pyridin-4-yl-7H-pyrrolo[3,4-d]pyrimidin-4-one with MolForge

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Launch Full Analysis

Related Compounds

2-[(3S,4S)-4-amino-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]-5-(3-aminophenyl)-3-methyl-7H-pyrrolo[3,4-d]pyrimidin-4-one
CID 158152234
2-[(3S,4S)-4-amino-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]-5-[3-chloro-2-(propan-2-ylamino)-4-pyridinyl]-3-methyl-7H-pyrrolo[3,4-d]pyrimidin-4-one
CID 159131853
6-amino-2-[(3S,4S)-4-amino-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]-3-methyl-5-(4-methylsulfanylphenyl)pyrimidin-4-one
CID 159276312
2-[(3R,4R)-4-amino-3-methyl-8-azaspiro[4.5]decan-8-yl]-3-methyl-5-[2-(methylamino)-4-pyridinyl]-7H-pyrrolo[3,4-d]pyrimidin-4-one
CID 160686627
2-[(3R,4R)-4-amino-3-methyl-8-azaspiro[4.5]decan-8-yl]-5-(3-aminophenyl)-3-methyl-7H-pyrrolo[3,4-d]pyrimidin-4-one
CID 158175812
2-[(2R,4R)-4-amino-2-methyl-8-azaspiro[4.5]decan-8-yl]-5-[3-chloro-2-(dimethylamino)-4-pyridinyl]-3-methyl-7H-pyrrolo[3,4-d]pyrimidin-4-one;2-[(3S,4S)-4-amino-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]-5-[3-chloro-2-(cyclopropylmethylamino)-4-pyridinyl]-3-methyl-7H-pyrrolo[3,4-d]pyrimidin-4-one;2-[(3S,4S)-4-amino-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]-5-[3-chloro-2-(dimethylamino)-4-pyridinyl]-3-methyl-7H-pyrrolo[3,4-d]pyrimidin-4-one;2-[(3S,4S)-4-amino-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]-5-[3-chloro-2-(ethylamino)-4-pyridinyl]-3-methyl-7H-pyrrolo[3,4-d]pyrimidin-4-one
CID 158293773
6-amino-2-[(3S,4S)-4-amino-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]-5-(2-chloro-3-methylphenyl)sulfanyl-3-methylpyrimidin-4-one
CID 159098812
2-[(2R,4R)-4-amino-2-methyl-8-azaspiro[4.5]decan-8-yl]-5-[3-chloro-2-(dimethylamino)-4-pyridinyl]-3-methyl-7H-pyrrolo[3,4-d]pyrimidin-4-one
CID 158293776
6-amino-2-[(3S,4S)-4-amino-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]-5-(4-chloro-2-methylindazol-5-yl)sulfanyl-3-methylpyrimidin-4-one
CID 156776780
6-[(3S,4S)-4-amino-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]-5-methyl-3-(2,3,6,7-tetrahydropyrrolo[3,2-b]pyridin-1-yl)-1H-pyrazolo[5,4-d]pyrimidin-4-one
CID 153336826
(3S,4S)-8-[7-(2,3-dichloro-4-pyridinyl)-5H-pyrrolo[3,4-b]pyrazin-3-yl]-3-methyl-2-oxa-8-azaspiro[4.5]decan-4-amine
CID 158418048
2-[(3S,4S)-4-amino-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]-5-(4-chloro-2-methylindazol-5-yl)-3-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-one
CID 146307861

Frequently Asked Questions

What is the IUPAC name of 2-[(3S,4S)-4-amino-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]-3-methyl-5-pyridin-4-yl-7H-pyrrolo[3,4-d]pyrimidin-4-one?
The IUPAC name of 2-[(3S,4S)-4-amino-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]-3-methyl-5-pyridin-4-yl-7H-pyrrolo[3,4-d]pyrimidin-4-one (CID 159251342) is 2-[(3S,4S)-4-amino-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]-3-methyl-5-pyridin-4-yl-7H-pyrrolo[3,4-d]pyrimidin-4-one.
What is the SMILES notation for 2-[(3S,4S)-4-amino-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]-3-methyl-5-pyridin-4-yl-7H-pyrrolo[3,4-d]pyrimidin-4-one?
The canonical SMILES for 2-[(3S,4S)-4-amino-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]-3-methyl-5-pyridin-4-yl-7H-pyrrolo[3,4-d]pyrimidin-4-one is C[C@@H]1OCC2(CCN(c3nc4c(c(=O)n3C)C(c3ccncc3)=NC4)CC2)[C@@H]1N.
What is the InChIKey of 2-[(3S,4S)-4-amino-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]-3-methyl-5-pyridin-4-yl-7H-pyrrolo[3,4-d]pyrimidin-4-one?
The InChIKey is KVIKNUKBQPCBGF-SCLBCKFNSA-N. The full InChI is InChI=1S/C21H26N6O2/c1-13-18(22)21(12-29-13)5-9-27(10-6-21)20-25-15-11-24-17(14-3-7-23-8-4-14)16(15)19(28)26(20)2/h3-4,7-8,13,18H,5-6,9-12,22H2,1-2H3/t13-,18+/m0/s1.
What are the key properties of 2-[(3S,4S)-4-amino-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]-3-methyl-5-pyridin-4-yl-7H-pyrrolo[3,4-d]pyrimidin-4-one?
2-[(3S,4S)-4-amino-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]-3-methyl-5-pyridin-4-yl-7H-pyrrolo[3,4-d]pyrimidin-4-one has a molecular weight of 394.48 g/mol, XLogP of 0.86, 2 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3S,4S)-4-amino-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]-3-methyl-5-pyridin-4-yl-7H-pyrrolo[3,4-d]pyrimidin-4-one is sourced from PubChem (CID 159251342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).