1-[5-amino-9-[5-(4-chloro-2-methylindazol-5-yl)sulfanylpyrazin-2-yl]-3,9-diazaspiro[5.5]undecan-3-yl]ethanone

C23H28ClN7OS — CID 171782753

IUPAC1-[5-amino-9-[5-(4-chloro-2-methylindazol-5-yl)sulfanylpyrazin-2-yl]-3,9-diazaspiro[5.5]undecan-3-yl]ethanone
SMILESCC(=O)N1CCC2(CCN(c3cnc(Sc4ccc5nn(C)cc5c4Cl)cn3)CC2)C(N)C1
InChIInChI=1S/C23H28ClN7OS/c1-15(32)31-10-7-23(19(25)14-31)5-8-30(9-6-23)20-11-27-21(12-26-20)33-18-4-3-17-16(22(18)24)13-29(2)28-17/h3-4,11-13,19H,5-10,14,25H2,1-2H3
InChIKeyLHHHVQRUQKNSKB-UHFFFAOYSA-N
MW486.05 g/mol
LogP3.33
Rot. Bonds3

About 1-[5-amino-9-[5-(4-chloro-2-methylindazol-5-yl)sulfanylpyrazin-2-yl]-3,9-diazaspiro[5.5]undecan-3-yl]ethanone

1-[5-amino-9-[5-(4-chloro-2-methylindazol-5-yl)sulfanylpyrazin-2-yl]-3,9-diazaspiro[5.5]undecan-3-yl]ethanone (PubChem CID 171782753) has the molecular formula C23H28ClN7OS and a molecular weight of 486.05 g/mol. Its IUPAC name is 1-[5-amino-9-[5-(4-chloro-2-methylindazol-5-yl)sulfanylpyrazin-2-yl]-3,9-diazaspiro[5.5]undecan-3-yl]ethanone.

Molecular Properties

Compound Name1-[5-amino-9-[5-(4-chloro-2-methylindazol-5-yl)sulfanylpyrazin-2-yl]-3,9-diazaspiro[5.5]undecan-3-yl]ethanone
PubChem CID171782753
Molecular FormulaC23H28ClN7OS
Molecular Weight486.05 g/mol
Exact Mass485.18
IUPAC Name1-[5-amino-9-[5-(4-chloro-2-methylindazol-5-yl)sulfanylpyrazin-2-yl]-3,9-diazaspiro[5.5]undecan-3-yl]ethanone
SMILESCC(=O)N1CCC2(CCN(c3cnc(Sc4ccc5nn(C)cc5c4Cl)cn3)CC2)C(N)C1
InChIInChI=1S/C23H28ClN7OS/c1-15(32)31-10-7-23(19(25)14-31)5-8-30(9-6-23)20-11-27-21(12-26-20)33-18-4-3-17-16(22(18)24)13-29(2)28-17/h3-4,11-13,19H,5-10,14,25H2,1-2H3
InChIKeyLHHHVQRUQKNSKB-UHFFFAOYSA-N
XLogP3.33
TPSA93.17 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.05
LogP ≤ 53.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 1-[5-amino-9-[5-(4-chloro-2-methylindazol-5-yl)sulfanylpyrazin-2-yl]-3,9-diazaspiro[5.5]undecan-3-yl]ethanone?
The IUPAC name of 1-[5-amino-9-[5-(4-chloro-2-methylindazol-5-yl)sulfanylpyrazin-2-yl]-3,9-diazaspiro[5.5]undecan-3-yl]ethanone (CID 171782753) is 1-[5-amino-9-[5-(4-chloro-2-methylindazol-5-yl)sulfanylpyrazin-2-yl]-3,9-diazaspiro[5.5]undecan-3-yl]ethanone.
What is the SMILES notation for 1-[5-amino-9-[5-(4-chloro-2-methylindazol-5-yl)sulfanylpyrazin-2-yl]-3,9-diazaspiro[5.5]undecan-3-yl]ethanone?
The canonical SMILES for 1-[5-amino-9-[5-(4-chloro-2-methylindazol-5-yl)sulfanylpyrazin-2-yl]-3,9-diazaspiro[5.5]undecan-3-yl]ethanone is CC(=O)N1CCC2(CCN(c3cnc(Sc4ccc5nn(C)cc5c4Cl)cn3)CC2)C(N)C1.
What is the InChIKey of 1-[5-amino-9-[5-(4-chloro-2-methylindazol-5-yl)sulfanylpyrazin-2-yl]-3,9-diazaspiro[5.5]undecan-3-yl]ethanone?
The InChIKey is LHHHVQRUQKNSKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28ClN7OS/c1-15(32)31-10-7-23(19(25)14-31)5-8-30(9-6-23)20-11-27-21(12-26-20)33-18-4-3-17-16(22(18)24)13-29(2)28-17/h3-4,11-13,19H,5-10,14,25H2,1-2H3.
What are the key properties of 1-[5-amino-9-[5-(4-chloro-2-methylindazol-5-yl)sulfanylpyrazin-2-yl]-3,9-diazaspiro[5.5]undecan-3-yl]ethanone?
1-[5-amino-9-[5-(4-chloro-2-methylindazol-5-yl)sulfanylpyrazin-2-yl]-3,9-diazaspiro[5.5]undecan-3-yl]ethanone has a molecular weight of 486.05 g/mol, XLogP of 3.33, 3 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-amino-9-[5-(4-chloro-2-methylindazol-5-yl)sulfanylpyrazin-2-yl]-3,9-diazaspiro[5.5]undecan-3-yl]ethanone is sourced from PubChem (CID 171782753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).