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

C24H27ClN8OS — CID 171782781

IUPAC3-[5-amino-9-[5-(4-chloro-2-methylindazol-5-yl)sulfanylpyrazin-2-yl]-3,9-diazaspiro[5.5]undecan-3-yl]-3-oxopropanenitrile
SMILESCn1cc2c(Cl)c(Sc3cnc(N4CCC5(CCN(C(=O)CC#N)CC5N)CC4)cn3)ccc2n1
InChIInChI=1S/C24H27ClN8OS/c1-31-14-16-17(30-31)2-3-18(23(16)25)35-21-13-28-20(12-29-21)32-9-5-24(6-10-32)7-11-33(15-19(24)27)22(34)4-8-26/h2-3,12-14,19H,4-7,9-11,15,27H2,1H3
InChIKeyDTAXQMKKTYFWAS-UHFFFAOYSA-N
MW511.06 g/mol
LogP3.23
Rot. Bonds4

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

3-[5-amino-9-[5-(4-chloro-2-methylindazol-5-yl)sulfanylpyrazin-2-yl]-3,9-diazaspiro[5.5]undecan-3-yl]-3-oxopropanenitrile (PubChem CID 171782781) has the molecular formula C24H27ClN8OS and a molecular weight of 511.06 g/mol. Its IUPAC name is 3-[5-amino-9-[5-(4-chloro-2-methylindazol-5-yl)sulfanylpyrazin-2-yl]-3,9-diazaspiro[5.5]undecan-3-yl]-3-oxopropanenitrile.

Molecular Properties

Compound Name3-[5-amino-9-[5-(4-chloro-2-methylindazol-5-yl)sulfanylpyrazin-2-yl]-3,9-diazaspiro[5.5]undecan-3-yl]-3-oxopropanenitrile
PubChem CID171782781
Molecular FormulaC24H27ClN8OS
Molecular Weight511.06 g/mol
Exact Mass510.17
IUPAC Name3-[5-amino-9-[5-(4-chloro-2-methylindazol-5-yl)sulfanylpyrazin-2-yl]-3,9-diazaspiro[5.5]undecan-3-yl]-3-oxopropanenitrile
SMILESCn1cc2c(Cl)c(Sc3cnc(N4CCC5(CCN(C(=O)CC#N)CC5N)CC4)cn3)ccc2n1
InChIInChI=1S/C24H27ClN8OS/c1-31-14-16-17(30-31)2-3-18(23(16)25)35-21-13-28-20(12-29-21)32-9-5-24(6-10-32)7-11-33(15-19(24)27)22(34)4-8-26/h2-3,12-14,19H,4-7,9-11,15,27H2,1H3
InChIKeyDTAXQMKKTYFWAS-UHFFFAOYSA-N
XLogP3.23
TPSA116.96 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500511.06
LogP ≤ 53.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 3-[5-amino-9-[5-(4-chloro-2-methylindazol-5-yl)sulfanylpyrazin-2-yl]-3,9-diazaspiro[5.5]undecan-3-yl]-3-oxopropanenitrile?
The IUPAC name of 3-[5-amino-9-[5-(4-chloro-2-methylindazol-5-yl)sulfanylpyrazin-2-yl]-3,9-diazaspiro[5.5]undecan-3-yl]-3-oxopropanenitrile (CID 171782781) is 3-[5-amino-9-[5-(4-chloro-2-methylindazol-5-yl)sulfanylpyrazin-2-yl]-3,9-diazaspiro[5.5]undecan-3-yl]-3-oxopropanenitrile.
What is the SMILES notation for 3-[5-amino-9-[5-(4-chloro-2-methylindazol-5-yl)sulfanylpyrazin-2-yl]-3,9-diazaspiro[5.5]undecan-3-yl]-3-oxopropanenitrile?
The canonical SMILES for 3-[5-amino-9-[5-(4-chloro-2-methylindazol-5-yl)sulfanylpyrazin-2-yl]-3,9-diazaspiro[5.5]undecan-3-yl]-3-oxopropanenitrile is Cn1cc2c(Cl)c(Sc3cnc(N4CCC5(CCN(C(=O)CC#N)CC5N)CC4)cn3)ccc2n1.
What is the InChIKey of 3-[5-amino-9-[5-(4-chloro-2-methylindazol-5-yl)sulfanylpyrazin-2-yl]-3,9-diazaspiro[5.5]undecan-3-yl]-3-oxopropanenitrile?
The InChIKey is DTAXQMKKTYFWAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27ClN8OS/c1-31-14-16-17(30-31)2-3-18(23(16)25)35-21-13-28-20(12-29-21)32-9-5-24(6-10-32)7-11-33(15-19(24)27)22(34)4-8-26/h2-3,12-14,19H,4-7,9-11,15,27H2,1H3.
What are the key properties of 3-[5-amino-9-[5-(4-chloro-2-methylindazol-5-yl)sulfanylpyrazin-2-yl]-3,9-diazaspiro[5.5]undecan-3-yl]-3-oxopropanenitrile?
3-[5-amino-9-[5-(4-chloro-2-methylindazol-5-yl)sulfanylpyrazin-2-yl]-3,9-diazaspiro[5.5]undecan-3-yl]-3-oxopropanenitrile has a molecular weight of 511.06 g/mol, XLogP of 3.23, 4 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-amino-9-[5-(4-chloro-2-methylindazol-5-yl)sulfanylpyrazin-2-yl]-3,9-diazaspiro[5.5]undecan-3-yl]-3-oxopropanenitrile is sourced from PubChem (CID 171782781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).