(5S)-1'-[6-methyl-7-(1,3-thiazol-4-yl)pyrazolo[1,5-a]pyrazin-4-yl]spiro[5,7-dihydrocyclopenta[b]pyridine-6,4'-piperidine]-5-amine

C22H23N7S — CID 168944288

IUPAC(5S)-1'-[6-methyl-7-(1,3-thiazol-4-yl)pyrazolo[1,5-a]pyrazin-4-yl]spiro[5,7-dihydrocyclopenta[b]pyridine-6,4'-piperidine]-5-amine
SMILESCc1nc(N2CCC3(CC2)Cc2ncccc2[C@H]3N)c2ccnn2c1-c1cscn1
InChIInChI=1S/C22H23N7S/c1-14-19(17-12-30-13-25-17)29-18(4-8-26-29)21(27-14)28-9-5-22(6-10-28)11-16-15(20(22)23)3-2-7-24-16/h2-4,7-8,12-13,20H,5-6,9-11,23H2,1H3/t20-/m1/s1
InChIKeyJFOJTHCTYYYZGA-HXUWFJFHSA-N
MW417.54 g/mol
LogP3.40
Rot. Bonds2

About (5S)-1'-[6-methyl-7-(1,3-thiazol-4-yl)pyrazolo[1,5-a]pyrazin-4-yl]spiro[5,7-dihydrocyclopenta[b]pyridine-6,4'-piperidine]-5-amine

(5S)-1'-[6-methyl-7-(1,3-thiazol-4-yl)pyrazolo[1,5-a]pyrazin-4-yl]spiro[5,7-dihydrocyclopenta[b]pyridine-6,4'-piperidine]-5-amine (PubChem CID 168944288) has the molecular formula C22H23N7S and a molecular weight of 417.54 g/mol. Its IUPAC name is (5S)-1'-[6-methyl-7-(1,3-thiazol-4-yl)pyrazolo[1,5-a]pyrazin-4-yl]spiro[5,7-dihydrocyclopenta[b]pyridine-6,4'-piperidine]-5-amine.

Molecular Properties

Compound Name(5S)-1'-[6-methyl-7-(1,3-thiazol-4-yl)pyrazolo[1,5-a]pyrazin-4-yl]spiro[5,7-dihydrocyclopenta[b]pyridine-6,4'-piperidine]-5-amine
PubChem CID168944288
Molecular FormulaC22H23N7S
Molecular Weight417.54 g/mol
Exact Mass417.17
IUPAC Name(5S)-1'-[6-methyl-7-(1,3-thiazol-4-yl)pyrazolo[1,5-a]pyrazin-4-yl]spiro[5,7-dihydrocyclopenta[b]pyridine-6,4'-piperidine]-5-amine
SMILESCc1nc(N2CCC3(CC2)Cc2ncccc2[C@H]3N)c2ccnn2c1-c1cscn1
InChIInChI=1S/C22H23N7S/c1-14-19(17-12-30-13-25-17)29-18(4-8-26-29)21(27-14)28-9-5-22(6-10-28)11-16-15(20(22)23)3-2-7-24-16/h2-4,7-8,12-13,20H,5-6,9-11,23H2,1H3/t20-/m1/s1
InChIKeyJFOJTHCTYYYZGA-HXUWFJFHSA-N
XLogP3.40
TPSA85.23 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.54
LogP ≤ 53.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of (5S)-1'-[6-methyl-7-(1,3-thiazol-4-yl)pyrazolo[1,5-a]pyrazin-4-yl]spiro[5,7-dihydrocyclopenta[b]pyridine-6,4'-piperidine]-5-amine?
The IUPAC name of (5S)-1'-[6-methyl-7-(1,3-thiazol-4-yl)pyrazolo[1,5-a]pyrazin-4-yl]spiro[5,7-dihydrocyclopenta[b]pyridine-6,4'-piperidine]-5-amine (CID 168944288) is (5S)-1'-[6-methyl-7-(1,3-thiazol-4-yl)pyrazolo[1,5-a]pyrazin-4-yl]spiro[5,7-dihydrocyclopenta[b]pyridine-6,4'-piperidine]-5-amine.
What is the SMILES notation for (5S)-1'-[6-methyl-7-(1,3-thiazol-4-yl)pyrazolo[1,5-a]pyrazin-4-yl]spiro[5,7-dihydrocyclopenta[b]pyridine-6,4'-piperidine]-5-amine?
The canonical SMILES for (5S)-1'-[6-methyl-7-(1,3-thiazol-4-yl)pyrazolo[1,5-a]pyrazin-4-yl]spiro[5,7-dihydrocyclopenta[b]pyridine-6,4'-piperidine]-5-amine is Cc1nc(N2CCC3(CC2)Cc2ncccc2[C@H]3N)c2ccnn2c1-c1cscn1.
What is the InChIKey of (5S)-1'-[6-methyl-7-(1,3-thiazol-4-yl)pyrazolo[1,5-a]pyrazin-4-yl]spiro[5,7-dihydrocyclopenta[b]pyridine-6,4'-piperidine]-5-amine?
The InChIKey is JFOJTHCTYYYZGA-HXUWFJFHSA-N. The full InChI is InChI=1S/C22H23N7S/c1-14-19(17-12-30-13-25-17)29-18(4-8-26-29)21(27-14)28-9-5-22(6-10-28)11-16-15(20(22)23)3-2-7-24-16/h2-4,7-8,12-13,20H,5-6,9-11,23H2,1H3/t20-/m1/s1.
What are the key properties of (5S)-1'-[6-methyl-7-(1,3-thiazol-4-yl)pyrazolo[1,5-a]pyrazin-4-yl]spiro[5,7-dihydrocyclopenta[b]pyridine-6,4'-piperidine]-5-amine?
(5S)-1'-[6-methyl-7-(1,3-thiazol-4-yl)pyrazolo[1,5-a]pyrazin-4-yl]spiro[5,7-dihydrocyclopenta[b]pyridine-6,4'-piperidine]-5-amine has a molecular weight of 417.54 g/mol, XLogP of 3.40, 2 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-1'-[6-methyl-7-(1,3-thiazol-4-yl)pyrazolo[1,5-a]pyrazin-4-yl]spiro[5,7-dihydrocyclopenta[b]pyridine-6,4'-piperidine]-5-amine is sourced from PubChem (CID 168944288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).