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

C24H27N7O2 — CID 166523434

IUPAC4-[1-[6-[(3S,4S)-4-amino-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]-4-oxo-2,5-dihydropyrazolo[3,4-d]pyrimidin-3-yl]cyclopropyl]benzonitrile
SMILESC[C@@H]1OCC2(CCN(c3nc4n[nH]c(C5(c6ccc(C#N)cc6)CC5)c4c(=O)[nH]3)CC2)[C@@H]1N
InChIInChI=1S/C24H27N7O2/c1-14-18(26)23(13-33-14)8-10-31(11-9-23)22-27-20-17(21(32)28-22)19(29-30-20)24(6-7-24)16-4-2-15(12-25)3-5-16/h2-5,14,18H,6-11,13,26H2,1H3,(H2,27,28,29,30,32)/t14-,18+/m0/s1
InChIKeyHCLGBJFQTGWNNB-KBXCAEBGSA-N
MW445.53 g/mol
LogP1.93
Rot. Bonds3

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

4-[1-[6-[(3S,4S)-4-amino-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]-4-oxo-2,5-dihydropyrazolo[3,4-d]pyrimidin-3-yl]cyclopropyl]benzonitrile (PubChem CID 166523434) has the molecular formula C24H27N7O2 and a molecular weight of 445.53 g/mol. Its IUPAC name is 4-[1-[6-[(3S,4S)-4-amino-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]-4-oxo-2,5-dihydropyrazolo[3,4-d]pyrimidin-3-yl]cyclopropyl]benzonitrile.

Molecular Properties

Compound Name4-[1-[6-[(3S,4S)-4-amino-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]-4-oxo-2,5-dihydropyrazolo[3,4-d]pyrimidin-3-yl]cyclopropyl]benzonitrile
PubChem CID166523434
Molecular FormulaC24H27N7O2
Molecular Weight445.53 g/mol
Exact Mass445.22
IUPAC Name4-[1-[6-[(3S,4S)-4-amino-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]-4-oxo-2,5-dihydropyrazolo[3,4-d]pyrimidin-3-yl]cyclopropyl]benzonitrile
SMILESC[C@@H]1OCC2(CCN(c3nc4n[nH]c(C5(c6ccc(C#N)cc6)CC5)c4c(=O)[nH]3)CC2)[C@@H]1N
InChIInChI=1S/C24H27N7O2/c1-14-18(26)23(13-33-14)8-10-31(11-9-23)22-27-20-17(21(32)28-22)19(29-30-20)24(6-7-24)16-4-2-15(12-25)3-5-16/h2-5,14,18H,6-11,13,26H2,1H3,(H2,27,28,29,30,32)/t14-,18+/m0/s1
InChIKeyHCLGBJFQTGWNNB-KBXCAEBGSA-N
XLogP1.93
TPSA136.71 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.53
LogP ≤ 51.93
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze 4-[1-[6-[(3S,4S)-4-amino-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]-4-oxo-2,5-dihydropyrazolo[3,4-d]pyrimidin-3-yl]cyclopropyl]benzonitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[1-[6-[(3S,4S)-4-amino-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]-4-oxo-2,5-dihydropyrazolo[3,4-d]pyrimidin-3-yl]cyclopropyl]benzonitrile?
The IUPAC name of 4-[1-[6-[(3S,4S)-4-amino-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]-4-oxo-2,5-dihydropyrazolo[3,4-d]pyrimidin-3-yl]cyclopropyl]benzonitrile (CID 166523434) is 4-[1-[6-[(3S,4S)-4-amino-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]-4-oxo-2,5-dihydropyrazolo[3,4-d]pyrimidin-3-yl]cyclopropyl]benzonitrile.
What is the SMILES notation for 4-[1-[6-[(3S,4S)-4-amino-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]-4-oxo-2,5-dihydropyrazolo[3,4-d]pyrimidin-3-yl]cyclopropyl]benzonitrile?
The canonical SMILES for 4-[1-[6-[(3S,4S)-4-amino-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]-4-oxo-2,5-dihydropyrazolo[3,4-d]pyrimidin-3-yl]cyclopropyl]benzonitrile is C[C@@H]1OCC2(CCN(c3nc4n[nH]c(C5(c6ccc(C#N)cc6)CC5)c4c(=O)[nH]3)CC2)[C@@H]1N.
What is the InChIKey of 4-[1-[6-[(3S,4S)-4-amino-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]-4-oxo-2,5-dihydropyrazolo[3,4-d]pyrimidin-3-yl]cyclopropyl]benzonitrile?
The InChIKey is HCLGBJFQTGWNNB-KBXCAEBGSA-N. The full InChI is InChI=1S/C24H27N7O2/c1-14-18(26)23(13-33-14)8-10-31(11-9-23)22-27-20-17(21(32)28-22)19(29-30-20)24(6-7-24)16-4-2-15(12-25)3-5-16/h2-5,14,18H,6-11,13,26H2,1H3,(H2,27,28,29,30,32)/t14-,18+/m0/s1.
What are the key properties of 4-[1-[6-[(3S,4S)-4-amino-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]-4-oxo-2,5-dihydropyrazolo[3,4-d]pyrimidin-3-yl]cyclopropyl]benzonitrile?
4-[1-[6-[(3S,4S)-4-amino-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]-4-oxo-2,5-dihydropyrazolo[3,4-d]pyrimidin-3-yl]cyclopropyl]benzonitrile has a molecular weight of 445.53 g/mol, XLogP of 1.93, 3 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-[6-[(3S,4S)-4-amino-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]-4-oxo-2,5-dihydropyrazolo[3,4-d]pyrimidin-3-yl]cyclopropyl]benzonitrile is sourced from PubChem (CID 166523434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).