2-[[4-[6-[(4S)-4-amino-2-oxa-8-azaspiro[4.5]decan-8-yl]-5-(hydroxymethyl)-2H-pyrazolo[3,4-b]pyrazin-3-yl]-3-chloro-2-pyridinyl]oxy]propane-1,3-diol

C22H28ClN7O5 — CID 166788356

IUPAC2-[[4-[6-[(4S)-4-amino-2-oxa-8-azaspiro[4.5]decan-8-yl]-5-(hydroxymethyl)-2H-pyrazolo[3,4-b]pyrazin-3-yl]-3-chloro-2-pyridinyl]oxy]propane-1,3-diol
SMILESN[C@@H]1COCC12CCN(c1nc3n[nH]c(-c4ccnc(OC(CO)CO)c4Cl)c3nc1CO)CC2
InChIInChI=1S/C22H28ClN7O5/c23-16-13(1-4-25-21(16)35-12(7-31)8-32)17-18-19(29-28-17)27-20(14(9-33)26-18)30-5-2-22(3-6-30)11-34-10-15(22)24/h1,4,12,15,31-33H,2-3,5-11,24H2,(H,27,28,29)/t15-/m1/s1
InChIKeyMSESLZFXZSGWCI-OAHLLOKOSA-N
MW505.96 g/mol
LogP0.24
Rot. Bonds7

About 2-[[4-[6-[(4S)-4-amino-2-oxa-8-azaspiro[4.5]decan-8-yl]-5-(hydroxymethyl)-2H-pyrazolo[3,4-b]pyrazin-3-yl]-3-chloro-2-pyridinyl]oxy]propane-1,3-diol

2-[[4-[6-[(4S)-4-amino-2-oxa-8-azaspiro[4.5]decan-8-yl]-5-(hydroxymethyl)-2H-pyrazolo[3,4-b]pyrazin-3-yl]-3-chloro-2-pyridinyl]oxy]propane-1,3-diol (PubChem CID 166788356) has the molecular formula C22H28ClN7O5 and a molecular weight of 505.96 g/mol. Its IUPAC name is 2-[[4-[6-[(4S)-4-amino-2-oxa-8-azaspiro[4.5]decan-8-yl]-5-(hydroxymethyl)-2H-pyrazolo[3,4-b]pyrazin-3-yl]-3-chloro-2-pyridinyl]oxy]propane-1,3-diol.

Molecular Properties

Compound Name2-[[4-[6-[(4S)-4-amino-2-oxa-8-azaspiro[4.5]decan-8-yl]-5-(hydroxymethyl)-2H-pyrazolo[3,4-b]pyrazin-3-yl]-3-chloro-2-pyridinyl]oxy]propane-1,3-diol
PubChem CID166788356
Molecular FormulaC22H28ClN7O5
Molecular Weight505.96 g/mol
Exact Mass505.18
IUPAC Name2-[[4-[6-[(4S)-4-amino-2-oxa-8-azaspiro[4.5]decan-8-yl]-5-(hydroxymethyl)-2H-pyrazolo[3,4-b]pyrazin-3-yl]-3-chloro-2-pyridinyl]oxy]propane-1,3-diol
SMILESN[C@@H]1COCC12CCN(c1nc3n[nH]c(-c4ccnc(OC(CO)CO)c4Cl)c3nc1CO)CC2
InChIInChI=1S/C22H28ClN7O5/c23-16-13(1-4-25-21(16)35-12(7-31)8-32)17-18-19(29-28-17)27-20(14(9-33)26-18)30-5-2-22(3-6-30)11-34-10-15(22)24/h1,4,12,15,31-33H,2-3,5-11,24H2,(H,27,28,29)/t15-/m1/s1
InChIKeyMSESLZFXZSGWCI-OAHLLOKOSA-N
XLogP0.24
TPSA175.76 Ų
H-Bond Donors5
H-Bond Acceptors11
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500505.96
LogP ≤ 50.24
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1011

Analyze 2-[[4-[6-[(4S)-4-amino-2-oxa-8-azaspiro[4.5]decan-8-yl]-5-(hydroxymethyl)-2H-pyrazolo[3,4-b]pyrazin-3-yl]-3-chloro-2-pyridinyl]oxy]propane-1,3-diol with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[[4-[6-[(4S)-4-amino-2-oxa-8-azaspiro[4.5]decan-8-yl]-5-(hydroxymethyl)-2H-pyrazolo[3,4-b]pyrazin-3-yl]-3-chloro-2-pyridinyl]oxy]propane-1,3-diol?
The IUPAC name of 2-[[4-[6-[(4S)-4-amino-2-oxa-8-azaspiro[4.5]decan-8-yl]-5-(hydroxymethyl)-2H-pyrazolo[3,4-b]pyrazin-3-yl]-3-chloro-2-pyridinyl]oxy]propane-1,3-diol (CID 166788356) is 2-[[4-[6-[(4S)-4-amino-2-oxa-8-azaspiro[4.5]decan-8-yl]-5-(hydroxymethyl)-2H-pyrazolo[3,4-b]pyrazin-3-yl]-3-chloro-2-pyridinyl]oxy]propane-1,3-diol.
What is the SMILES notation for 2-[[4-[6-[(4S)-4-amino-2-oxa-8-azaspiro[4.5]decan-8-yl]-5-(hydroxymethyl)-2H-pyrazolo[3,4-b]pyrazin-3-yl]-3-chloro-2-pyridinyl]oxy]propane-1,3-diol?
The canonical SMILES for 2-[[4-[6-[(4S)-4-amino-2-oxa-8-azaspiro[4.5]decan-8-yl]-5-(hydroxymethyl)-2H-pyrazolo[3,4-b]pyrazin-3-yl]-3-chloro-2-pyridinyl]oxy]propane-1,3-diol is N[C@@H]1COCC12CCN(c1nc3n[nH]c(-c4ccnc(OC(CO)CO)c4Cl)c3nc1CO)CC2.
What is the InChIKey of 2-[[4-[6-[(4S)-4-amino-2-oxa-8-azaspiro[4.5]decan-8-yl]-5-(hydroxymethyl)-2H-pyrazolo[3,4-b]pyrazin-3-yl]-3-chloro-2-pyridinyl]oxy]propane-1,3-diol?
The InChIKey is MSESLZFXZSGWCI-OAHLLOKOSA-N. The full InChI is InChI=1S/C22H28ClN7O5/c23-16-13(1-4-25-21(16)35-12(7-31)8-32)17-18-19(29-28-17)27-20(14(9-33)26-18)30-5-2-22(3-6-30)11-34-10-15(22)24/h1,4,12,15,31-33H,2-3,5-11,24H2,(H,27,28,29)/t15-/m1/s1.
What are the key properties of 2-[[4-[6-[(4S)-4-amino-2-oxa-8-azaspiro[4.5]decan-8-yl]-5-(hydroxymethyl)-2H-pyrazolo[3,4-b]pyrazin-3-yl]-3-chloro-2-pyridinyl]oxy]propane-1,3-diol?
2-[[4-[6-[(4S)-4-amino-2-oxa-8-azaspiro[4.5]decan-8-yl]-5-(hydroxymethyl)-2H-pyrazolo[3,4-b]pyrazin-3-yl]-3-chloro-2-pyridinyl]oxy]propane-1,3-diol has a molecular weight of 505.96 g/mol, XLogP of 0.24, 7 rotatable bonds, 5 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-[6-[(4S)-4-amino-2-oxa-8-azaspiro[4.5]decan-8-yl]-5-(hydroxymethyl)-2H-pyrazolo[3,4-b]pyrazin-3-yl]-3-chloro-2-pyridinyl]oxy]propane-1,3-diol is sourced from PubChem (CID 166788356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).