(3S,4S)-8-[3-[(3-chloro-2-methyl-4-pyridinyl)oxy]-1H-pyrazolo[3,4-b]pyrazin-6-yl]-3-methyl-2-oxa-8-azaspiro[4.5]decan-4-amine

C20H24ClN7O2 — CID 135388214

IUPAC(3S,4S)-8-[3-[(3-chloro-2-methyl-4-pyridinyl)oxy]-1H-pyrazolo[3,4-b]pyrazin-6-yl]-3-methyl-2-oxa-8-azaspiro[4.5]decan-4-amine
SMILESCc1nccc(Oc2n[nH]c3nc(N4CCC5(CC4)CO[C@@H](C)[C@H]5N)cnc23)c1Cl
InChIInChI=1S/C20H24ClN7O2/c1-11-15(21)13(3-6-23-11)30-19-16-18(26-27-19)25-14(9-24-16)28-7-4-20(5-8-28)10-29-12(2)17(20)22/h3,6,9,12,17H,4-5,7-8,10,22H2,1-2H3,(H,25,26,27)/t12-,17+/m0/s1
InChIKeyUFFLJCWNICIBBW-YVEFUNNKSA-N
MW429.91 g/mol
LogP2.83
Rot. Bonds3

About (3S,4S)-8-[3-[(3-chloro-2-methyl-4-pyridinyl)oxy]-1H-pyrazolo[3,4-b]pyrazin-6-yl]-3-methyl-2-oxa-8-azaspiro[4.5]decan-4-amine

(3S,4S)-8-[3-[(3-chloro-2-methyl-4-pyridinyl)oxy]-1H-pyrazolo[3,4-b]pyrazin-6-yl]-3-methyl-2-oxa-8-azaspiro[4.5]decan-4-amine (PubChem CID 135388214) has the molecular formula C20H24ClN7O2 and a molecular weight of 429.91 g/mol. Its IUPAC name is (3S,4S)-8-[3-[(3-chloro-2-methyl-4-pyridinyl)oxy]-1H-pyrazolo[3,4-b]pyrazin-6-yl]-3-methyl-2-oxa-8-azaspiro[4.5]decan-4-amine.

Molecular Properties

Compound Name(3S,4S)-8-[3-[(3-chloro-2-methyl-4-pyridinyl)oxy]-1H-pyrazolo[3,4-b]pyrazin-6-yl]-3-methyl-2-oxa-8-azaspiro[4.5]decan-4-amine
PubChem CID135388214
Molecular FormulaC20H24ClN7O2
Molecular Weight429.91 g/mol
Exact Mass429.17
IUPAC Name(3S,4S)-8-[3-[(3-chloro-2-methyl-4-pyridinyl)oxy]-1H-pyrazolo[3,4-b]pyrazin-6-yl]-3-methyl-2-oxa-8-azaspiro[4.5]decan-4-amine
SMILESCc1nccc(Oc2n[nH]c3nc(N4CCC5(CC4)CO[C@@H](C)[C@H]5N)cnc23)c1Cl
InChIInChI=1S/C20H24ClN7O2/c1-11-15(21)13(3-6-23-11)30-19-16-18(26-27-19)25-14(9-24-16)28-7-4-20(5-8-28)10-29-12(2)17(20)22/h3,6,9,12,17H,4-5,7-8,10,22H2,1-2H3,(H,25,26,27)/t12-,17+/m0/s1
InChIKeyUFFLJCWNICIBBW-YVEFUNNKSA-N
XLogP2.83
TPSA115.07 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.91
LogP ≤ 52.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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

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Frequently Asked Questions

What is the IUPAC name of (3S,4S)-8-[3-[(3-chloro-2-methyl-4-pyridinyl)oxy]-1H-pyrazolo[3,4-b]pyrazin-6-yl]-3-methyl-2-oxa-8-azaspiro[4.5]decan-4-amine?
The IUPAC name of (3S,4S)-8-[3-[(3-chloro-2-methyl-4-pyridinyl)oxy]-1H-pyrazolo[3,4-b]pyrazin-6-yl]-3-methyl-2-oxa-8-azaspiro[4.5]decan-4-amine (CID 135388214) is (3S,4S)-8-[3-[(3-chloro-2-methyl-4-pyridinyl)oxy]-1H-pyrazolo[3,4-b]pyrazin-6-yl]-3-methyl-2-oxa-8-azaspiro[4.5]decan-4-amine.
What is the SMILES notation for (3S,4S)-8-[3-[(3-chloro-2-methyl-4-pyridinyl)oxy]-1H-pyrazolo[3,4-b]pyrazin-6-yl]-3-methyl-2-oxa-8-azaspiro[4.5]decan-4-amine?
The canonical SMILES for (3S,4S)-8-[3-[(3-chloro-2-methyl-4-pyridinyl)oxy]-1H-pyrazolo[3,4-b]pyrazin-6-yl]-3-methyl-2-oxa-8-azaspiro[4.5]decan-4-amine is Cc1nccc(Oc2n[nH]c3nc(N4CCC5(CC4)CO[C@@H](C)[C@H]5N)cnc23)c1Cl.
What is the InChIKey of (3S,4S)-8-[3-[(3-chloro-2-methyl-4-pyridinyl)oxy]-1H-pyrazolo[3,4-b]pyrazin-6-yl]-3-methyl-2-oxa-8-azaspiro[4.5]decan-4-amine?
The InChIKey is UFFLJCWNICIBBW-YVEFUNNKSA-N. The full InChI is InChI=1S/C20H24ClN7O2/c1-11-15(21)13(3-6-23-11)30-19-16-18(26-27-19)25-14(9-24-16)28-7-4-20(5-8-28)10-29-12(2)17(20)22/h3,6,9,12,17H,4-5,7-8,10,22H2,1-2H3,(H,25,26,27)/t12-,17+/m0/s1.
What are the key properties of (3S,4S)-8-[3-[(3-chloro-2-methyl-4-pyridinyl)oxy]-1H-pyrazolo[3,4-b]pyrazin-6-yl]-3-methyl-2-oxa-8-azaspiro[4.5]decan-4-amine?
(3S,4S)-8-[3-[(3-chloro-2-methyl-4-pyridinyl)oxy]-1H-pyrazolo[3,4-b]pyrazin-6-yl]-3-methyl-2-oxa-8-azaspiro[4.5]decan-4-amine has a molecular weight of 429.91 g/mol, XLogP of 2.83, 3 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S)-8-[3-[(3-chloro-2-methyl-4-pyridinyl)oxy]-1H-pyrazolo[3,4-b]pyrazin-6-yl]-3-methyl-2-oxa-8-azaspiro[4.5]decan-4-amine is sourced from PubChem (CID 135388214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).