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(4R)-8-[5-(2,3-dichlorophenyl)sulfanyl-3H-imidazo[4,5-b]pyrazin-2-yl]-8-azaspiro[4.5]decan-4-amine

C20H22Cl2N6S — CID 155796510

Data last refreshed: (MolForge compound catalog, from PubChem)

IUPAC(4R)-8-[5-(2,3-dichlorophenyl)sulfanyl-3H-imidazo[4,5-b]pyrazin-2-yl]-8-azaspiro[4.5]decan-4-amine
SMILESN[C@@H]1CCCC12CCN(c1nc3ncc(Sc4cccc(Cl)c4Cl)nc3[nH]1)CC2
InChIInChI=1S/C20H22Cl2N6S/c21-12-3-1-4-13(16(12)22)29-15-11-24-17-18(25-15)27-19(26-17)28-9-7-20(8-10-28)6-2-5-14(20)23/h1,3-4,11,14H,2,5-10,23H2,(H,24,25,26,27)/t14-/m1/s1
InChIKeyIZYCYQFOMKZCJZ-CQSZACIVSA-N
MW449.41 g/mol
LogP4.91
Rot. Bonds3

About (4R)-8-[5-(2,3-dichlorophenyl)sulfanyl-3H-imidazo[4,5-b]pyrazin-2-yl]-8-azaspiro[4.5]decan-4-amine

(4R)-8-[5-(2,3-dichlorophenyl)sulfanyl-3H-imidazo[4,5-b]pyrazin-2-yl]-8-azaspiro[4.5]decan-4-amine (PubChem CID 155796510) has the molecular formula C20H22Cl2N6S and a molecular weight of 449.41 g/mol. Its IUPAC name is (4R)-8-[5-(2,3-dichlorophenyl)sulfanyl-3H-imidazo[4,5-b]pyrazin-2-yl]-8-azaspiro[4.5]decan-4-amine.

Molecular Properties

Compound Name(4R)-8-[5-(2,3-dichlorophenyl)sulfanyl-3H-imidazo[4,5-b]pyrazin-2-yl]-8-azaspiro[4.5]decan-4-amine
PubChem CID155796510
Molecular FormulaC20H22Cl2N6S
Molecular Weight449.41 g/mol
Exact Mass448.10
IUPAC Name(4R)-8-[5-(2,3-dichlorophenyl)sulfanyl-3H-imidazo[4,5-b]pyrazin-2-yl]-8-azaspiro[4.5]decan-4-amine
SMILESN[C@@H]1CCCC12CCN(c1nc3ncc(Sc4cccc(Cl)c4Cl)nc3[nH]1)CC2
InChIInChI=1S/C20H22Cl2N6S/c21-12-3-1-4-13(16(12)22)29-15-11-24-17-18(25-15)27-19(26-17)28-9-7-20(8-10-28)6-2-5-14(20)23/h1,3-4,11,14H,2,5-10,23H2,(H,24,25,26,27)/t14-/m1/s1
InChIKeyIZYCYQFOMKZCJZ-CQSZACIVSA-N
XLogP4.91
TPSA83.72 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.41
LogP ≤ 54.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (4R)-8-[5-(2,3-dichlorophenyl)sulfanyl-3H-imidazo[4,5-b]pyrazin-2-yl]-8-azaspiro[4.5]decan-4-amine?
The IUPAC name of (4R)-8-[5-(2,3-dichlorophenyl)sulfanyl-3H-imidazo[4,5-b]pyrazin-2-yl]-8-azaspiro[4.5]decan-4-amine (CID 155796510) is (4R)-8-[5-(2,3-dichlorophenyl)sulfanyl-3H-imidazo[4,5-b]pyrazin-2-yl]-8-azaspiro[4.5]decan-4-amine.
What is the SMILES notation for (4R)-8-[5-(2,3-dichlorophenyl)sulfanyl-3H-imidazo[4,5-b]pyrazin-2-yl]-8-azaspiro[4.5]decan-4-amine?
The canonical SMILES for (4R)-8-[5-(2,3-dichlorophenyl)sulfanyl-3H-imidazo[4,5-b]pyrazin-2-yl]-8-azaspiro[4.5]decan-4-amine is N[C@@H]1CCCC12CCN(c1nc3ncc(Sc4cccc(Cl)c4Cl)nc3[nH]1)CC2.
What is the InChIKey of (4R)-8-[5-(2,3-dichlorophenyl)sulfanyl-3H-imidazo[4,5-b]pyrazin-2-yl]-8-azaspiro[4.5]decan-4-amine?
The InChIKey is IZYCYQFOMKZCJZ-CQSZACIVSA-N. The full InChI is InChI=1S/C20H22Cl2N6S/c21-12-3-1-4-13(16(12)22)29-15-11-24-17-18(25-15)27-19(26-17)28-9-7-20(8-10-28)6-2-5-14(20)23/h1,3-4,11,14H,2,5-10,23H2,(H,24,25,26,27)/t14-/m1/s1.
What are the key properties of (4R)-8-[5-(2,3-dichlorophenyl)sulfanyl-3H-imidazo[4,5-b]pyrazin-2-yl]-8-azaspiro[4.5]decan-4-amine?
(4R)-8-[5-(2,3-dichlorophenyl)sulfanyl-3H-imidazo[4,5-b]pyrazin-2-yl]-8-azaspiro[4.5]decan-4-amine has a molecular weight of 449.41 g/mol, XLogP of 4.91, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-8-[5-(2,3-dichlorophenyl)sulfanyl-3H-imidazo[4,5-b]pyrazin-2-yl]-8-azaspiro[4.5]decan-4-amine is sourced from PubChem (CID 155796510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

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