6-[(3S,4S)-4-amino-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]-3-(4-chloro-2-methylindazol-5-yl)-2-[(4-methoxyphenyl)methyl]-5-methylpyrazolo[3,4-d]pyrimidin-4-one

C31H35ClN8O3 — CID 166027140

IUPAC6-[(3S,4S)-4-amino-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]-3-(4-chloro-2-methylindazol-5-yl)-2-[(4-methoxyphenyl)methyl]-5-methylpyrazolo[3,4-d]pyrimidin-4-one
SMILESCOc1ccc(Cn2nc3nc(N4CCC5(CC4)CO[C@@H](C)[C@H]5N)n(C)c(=O)c3c2-c2ccc3nn(C)cc3c2Cl)cc1
InChIInChI=1S/C31H35ClN8O3/c1-18-27(33)31(17-43-18)11-13-39(14-12-31)30-34-28-24(29(41)38(30)3)26(21-9-10-23-22(25(21)32)16-37(2)35-23)40(36-28)15-19-5-7-20(42-4)8-6-19/h5-10,16,18,27H,11-15,17,33H2,1-4H3/t18-,27+/m0/s1
InChIKeyKCFBDKPEGPSYRM-XRHLQHRESA-N
MW603.13 g/mol
LogP3.73
Rot. Bonds5

About 6-[(3S,4S)-4-amino-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]-3-(4-chloro-2-methylindazol-5-yl)-2-[(4-methoxyphenyl)methyl]-5-methylpyrazolo[3,4-d]pyrimidin-4-one

6-[(3S,4S)-4-amino-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]-3-(4-chloro-2-methylindazol-5-yl)-2-[(4-methoxyphenyl)methyl]-5-methylpyrazolo[3,4-d]pyrimidin-4-one (PubChem CID 166027140) has the molecular formula C31H35ClN8O3 and a molecular weight of 603.13 g/mol. Its IUPAC name is 6-[(3S,4S)-4-amino-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]-3-(4-chloro-2-methylindazol-5-yl)-2-[(4-methoxyphenyl)methyl]-5-methylpyrazolo[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-(4-chloro-2-methylindazol-5-yl)-2-[(4-methoxyphenyl)methyl]-5-methylpyrazolo[3,4-d]pyrimidin-4-one
PubChem CID166027140
Molecular FormulaC31H35ClN8O3
Molecular Weight603.13 g/mol
Exact Mass602.25
IUPAC Name6-[(3S,4S)-4-amino-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]-3-(4-chloro-2-methylindazol-5-yl)-2-[(4-methoxyphenyl)methyl]-5-methylpyrazolo[3,4-d]pyrimidin-4-one
SMILESCOc1ccc(Cn2nc3nc(N4CCC5(CC4)CO[C@@H](C)[C@H]5N)n(C)c(=O)c3c2-c2ccc3nn(C)cc3c2Cl)cc1
InChIInChI=1S/C31H35ClN8O3/c1-18-27(33)31(17-43-18)11-13-39(14-12-31)30-34-28-24(29(41)38(30)3)26(21-9-10-23-22(25(21)32)16-37(2)35-23)40(36-28)15-19-5-7-20(42-4)8-6-19/h5-10,16,18,27H,11-15,17,33H2,1-4H3/t18-,27+/m0/s1
InChIKeyKCFBDKPEGPSYRM-XRHLQHRESA-N
XLogP3.73
TPSA118.25 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds5
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500603.13
LogP ≤ 53.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Analyze 6-[(3S,4S)-4-amino-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]-3-(4-chloro-2-methylindazol-5-yl)-2-[(4-methoxyphenyl)methyl]-5-methylpyrazolo[3,4-d]pyrimidin-4-one with MolForge

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Launch Full Analysis

Related Compounds

tert-butyl 7-[3-(4-chloro-2-methylindazol-5-yl)-2-[(4-methoxyphenyl)methyl]-5-methyl-4-oxopyrazolo[3,4-d]pyrimidin-6-yl]-2,7-diazaspiro[3.5]nonane-2-carboxylate
CID 166027252
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
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
tert-butyl 8-[3-(4-chloro-2-methylindazol-5-yl)-2-[(4-methoxyphenyl)methyl]-5-methyl-4-oxopyrazolo[3,4-d]pyrimidin-6-yl]-3,8-diazabicyclo[3.2.1]octane-3-carboxylate
CID 172752575
2-[(3S,4S)-4-amino-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]-5-(4-chloro-2-ethylindazol-5-yl)-3-methyl-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-one
CID 153397003
3-(4-chloro-2-methylindazol-5-yl)-6-(2,7-diazaspiro[3.5]nonan-7-yl)-5-methyl-2H-pyrazolo[3,4-d]pyrimidin-4-one
CID 146307669
5-(4-chloro-2-methylindazol-5-yl)-3-methyl-2-[(3S)-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-one
CID 175618816
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-chloro-5-(4-chloro-2-ethylindazol-5-yl)-3-methyl-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-one;5-(4-chloro-2-ethylindazol-5-yl)-2-[(3S,4S)-3,4-dimethyl-2-oxa-8-azaspiro[4.5]decan-8-yl]-3-methyl-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-one
CID 167628647
[(4R)-8-[2-benzyl-3-(2,3-dichlorophenyl)-5-methyl-4-oxopyrazolo[3,4-d]pyrimidin-6-yl]-8-azaspiro[4.5]decan-4-yl]carbamic acid
CID 138593667
5-(6-amino-2,3-dichloro-4-pyridinyl)-2-[(3S,4S)-4-amino-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]-7-benzyl-3-methylpyrrolo[2,3-d]pyrimidin-4-one;5-(6-amino-2,3-dichloro-4-pyridinyl)-2-[(3S,4S)-4-amino-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]-3-methyl-7H-cyclopenta[d]pyrimidin-4-one
CID 165029966
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

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-(4-chloro-2-methylindazol-5-yl)-2-[(4-methoxyphenyl)methyl]-5-methylpyrazolo[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-(4-chloro-2-methylindazol-5-yl)-2-[(4-methoxyphenyl)methyl]-5-methylpyrazolo[3,4-d]pyrimidin-4-one (CID 166027140) is 6-[(3S,4S)-4-amino-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]-3-(4-chloro-2-methylindazol-5-yl)-2-[(4-methoxyphenyl)methyl]-5-methylpyrazolo[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-(4-chloro-2-methylindazol-5-yl)-2-[(4-methoxyphenyl)methyl]-5-methylpyrazolo[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-(4-chloro-2-methylindazol-5-yl)-2-[(4-methoxyphenyl)methyl]-5-methylpyrazolo[3,4-d]pyrimidin-4-one is COc1ccc(Cn2nc3nc(N4CCC5(CC4)CO[C@@H](C)[C@H]5N)n(C)c(=O)c3c2-c2ccc3nn(C)cc3c2Cl)cc1.
What is the InChIKey of 6-[(3S,4S)-4-amino-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]-3-(4-chloro-2-methylindazol-5-yl)-2-[(4-methoxyphenyl)methyl]-5-methylpyrazolo[3,4-d]pyrimidin-4-one?
The InChIKey is KCFBDKPEGPSYRM-XRHLQHRESA-N. The full InChI is InChI=1S/C31H35ClN8O3/c1-18-27(33)31(17-43-18)11-13-39(14-12-31)30-34-28-24(29(41)38(30)3)26(21-9-10-23-22(25(21)32)16-37(2)35-23)40(36-28)15-19-5-7-20(42-4)8-6-19/h5-10,16,18,27H,11-15,17,33H2,1-4H3/t18-,27+/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-(4-chloro-2-methylindazol-5-yl)-2-[(4-methoxyphenyl)methyl]-5-methylpyrazolo[3,4-d]pyrimidin-4-one?
6-[(3S,4S)-4-amino-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]-3-(4-chloro-2-methylindazol-5-yl)-2-[(4-methoxyphenyl)methyl]-5-methylpyrazolo[3,4-d]pyrimidin-4-one has a molecular weight of 603.13 g/mol, XLogP of 3.73, 5 rotatable bonds, 1 hydrogen bond donors, and 11 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-(4-chloro-2-methylindazol-5-yl)-2-[(4-methoxyphenyl)methyl]-5-methylpyrazolo[3,4-d]pyrimidin-4-one is sourced from PubChem (CID 166027140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).