4-[8-chloro-3-[(1S)-1-([1,3]thiazolo[5,4-d]pyrimidin-7-ylamino)ethyl]isoquinoline-1-carbonyl]piperazin-2-one

C21H18ClN7O2S — CID 69097762

IUPAC4-[8-chloro-3-[(1S)-1-([1,3]thiazolo[5,4-d]pyrimidin-7-ylamino)ethyl]isoquinoline-1-carbonyl]piperazin-2-one
SMILESC[C@H](Nc1ncnc2scnc12)c1cc2cccc(Cl)c2c(C(=O)N2CCNC(=O)C2)n1
InChIInChI=1S/C21H18ClN7O2S/c1-11(27-19-18-20(25-9-24-19)32-10-26-18)14-7-12-3-2-4-13(22)16(12)17(28-14)21(31)29-6-5-23-15(30)8-29/h2-4,7,9-11H,5-6,8H2,1H3,(H,23,30)(H,24,25,27)/t11-/m0/s1
InChIKeyJOJCYLSAOJHYNY-NSHDSACASA-N
MW467.94 g/mol
LogP3.03
Rot. Bonds4

About 4-[8-chloro-3-[(1S)-1-([1,3]thiazolo[5,4-d]pyrimidin-7-ylamino)ethyl]isoquinoline-1-carbonyl]piperazin-2-one

4-[8-chloro-3-[(1S)-1-([1,3]thiazolo[5,4-d]pyrimidin-7-ylamino)ethyl]isoquinoline-1-carbonyl]piperazin-2-one (PubChem CID 69097762) has the molecular formula C21H18ClN7O2S and a molecular weight of 467.94 g/mol. Its IUPAC name is 4-[8-chloro-3-[(1S)-1-([1,3]thiazolo[5,4-d]pyrimidin-7-ylamino)ethyl]isoquinoline-1-carbonyl]piperazin-2-one.

Molecular Properties

Compound Name4-[8-chloro-3-[(1S)-1-([1,3]thiazolo[5,4-d]pyrimidin-7-ylamino)ethyl]isoquinoline-1-carbonyl]piperazin-2-one
PubChem CID69097762
Molecular FormulaC21H18ClN7O2S
Molecular Weight467.94 g/mol
Exact Mass467.09
IUPAC Name4-[8-chloro-3-[(1S)-1-([1,3]thiazolo[5,4-d]pyrimidin-7-ylamino)ethyl]isoquinoline-1-carbonyl]piperazin-2-one
SMILESC[C@H](Nc1ncnc2scnc12)c1cc2cccc(Cl)c2c(C(=O)N2CCNC(=O)C2)n1
InChIInChI=1S/C21H18ClN7O2S/c1-11(27-19-18-20(25-9-24-19)32-10-26-18)14-7-12-3-2-4-13(22)16(12)17(28-14)21(31)29-6-5-23-15(30)8-29/h2-4,7,9-11H,5-6,8H2,1H3,(H,23,30)(H,24,25,27)/t11-/m0/s1
InChIKeyJOJCYLSAOJHYNY-NSHDSACASA-N
XLogP3.03
TPSA113.00 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.94
LogP ≤ 53.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 4-[8-chloro-3-[(1S)-1-([1,3]thiazolo[5,4-d]pyrimidin-7-ylamino)ethyl]isoquinoline-1-carbonyl]piperazin-2-one?
The IUPAC name of 4-[8-chloro-3-[(1S)-1-([1,3]thiazolo[5,4-d]pyrimidin-7-ylamino)ethyl]isoquinoline-1-carbonyl]piperazin-2-one (CID 69097762) is 4-[8-chloro-3-[(1S)-1-([1,3]thiazolo[5,4-d]pyrimidin-7-ylamino)ethyl]isoquinoline-1-carbonyl]piperazin-2-one.
What is the SMILES notation for 4-[8-chloro-3-[(1S)-1-([1,3]thiazolo[5,4-d]pyrimidin-7-ylamino)ethyl]isoquinoline-1-carbonyl]piperazin-2-one?
The canonical SMILES for 4-[8-chloro-3-[(1S)-1-([1,3]thiazolo[5,4-d]pyrimidin-7-ylamino)ethyl]isoquinoline-1-carbonyl]piperazin-2-one is C[C@H](Nc1ncnc2scnc12)c1cc2cccc(Cl)c2c(C(=O)N2CCNC(=O)C2)n1.
What is the InChIKey of 4-[8-chloro-3-[(1S)-1-([1,3]thiazolo[5,4-d]pyrimidin-7-ylamino)ethyl]isoquinoline-1-carbonyl]piperazin-2-one?
The InChIKey is JOJCYLSAOJHYNY-NSHDSACASA-N. The full InChI is InChI=1S/C21H18ClN7O2S/c1-11(27-19-18-20(25-9-24-19)32-10-26-18)14-7-12-3-2-4-13(22)16(12)17(28-14)21(31)29-6-5-23-15(30)8-29/h2-4,7,9-11H,5-6,8H2,1H3,(H,23,30)(H,24,25,27)/t11-/m0/s1.
What are the key properties of 4-[8-chloro-3-[(1S)-1-([1,3]thiazolo[5,4-d]pyrimidin-7-ylamino)ethyl]isoquinoline-1-carbonyl]piperazin-2-one?
4-[8-chloro-3-[(1S)-1-([1,3]thiazolo[5,4-d]pyrimidin-7-ylamino)ethyl]isoquinoline-1-carbonyl]piperazin-2-one has a molecular weight of 467.94 g/mol, XLogP of 3.03, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[8-chloro-3-[(1S)-1-([1,3]thiazolo[5,4-d]pyrimidin-7-ylamino)ethyl]isoquinoline-1-carbonyl]piperazin-2-one is sourced from PubChem (CID 69097762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).