[8-chloro-3-[(1S)-1-([1,3]thiazolo[5,4-d]pyrimidin-7-ylamino)ethyl]isoquinolin-1-yl]-morpholin-4-ylmethanone

C21H19ClN6O2S — CID 69097688

IUPAC[8-chloro-3-[(1S)-1-([1,3]thiazolo[5,4-d]pyrimidin-7-ylamino)ethyl]isoquinolin-1-yl]-morpholin-4-ylmethanone
SMILESC[C@H](Nc1ncnc2scnc12)c1cc2cccc(Cl)c2c(C(=O)N2CCOCC2)n1
InChIInChI=1S/C21H19ClN6O2S/c1-12(26-19-18-20(24-10-23-19)31-11-25-18)15-9-13-3-2-4-14(22)16(13)17(27-15)21(29)28-5-7-30-8-6-28/h2-4,9-12H,5-8H2,1H3,(H,23,24,26)/t12-/m0/s1
InChIKeyQYUUUMUSOUPFAR-LBPRGKRZSA-N
MW454.94 g/mol
LogP3.93
Rot. Bonds4

About [8-chloro-3-[(1S)-1-([1,3]thiazolo[5,4-d]pyrimidin-7-ylamino)ethyl]isoquinolin-1-yl]-morpholin-4-ylmethanone

[8-chloro-3-[(1S)-1-([1,3]thiazolo[5,4-d]pyrimidin-7-ylamino)ethyl]isoquinolin-1-yl]-morpholin-4-ylmethanone (PubChem CID 69097688) has the molecular formula C21H19ClN6O2S and a molecular weight of 454.94 g/mol. Its IUPAC name is [8-chloro-3-[(1S)-1-([1,3]thiazolo[5,4-d]pyrimidin-7-ylamino)ethyl]isoquinolin-1-yl]-morpholin-4-ylmethanone.

Molecular Properties

Compound Name[8-chloro-3-[(1S)-1-([1,3]thiazolo[5,4-d]pyrimidin-7-ylamino)ethyl]isoquinolin-1-yl]-morpholin-4-ylmethanone
PubChem CID69097688
Molecular FormulaC21H19ClN6O2S
Molecular Weight454.94 g/mol
Exact Mass454.10
IUPAC Name[8-chloro-3-[(1S)-1-([1,3]thiazolo[5,4-d]pyrimidin-7-ylamino)ethyl]isoquinolin-1-yl]-morpholin-4-ylmethanone
SMILESC[C@H](Nc1ncnc2scnc12)c1cc2cccc(Cl)c2c(C(=O)N2CCOCC2)n1
InChIInChI=1S/C21H19ClN6O2S/c1-12(26-19-18-20(24-10-23-19)31-11-25-18)15-9-13-3-2-4-14(22)16(13)17(27-15)21(29)28-5-7-30-8-6-28/h2-4,9-12H,5-8H2,1H3,(H,23,24,26)/t12-/m0/s1
InChIKeyQYUUUMUSOUPFAR-LBPRGKRZSA-N
XLogP3.93
TPSA93.13 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.94
LogP ≤ 53.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of [8-chloro-3-[(1S)-1-([1,3]thiazolo[5,4-d]pyrimidin-7-ylamino)ethyl]isoquinolin-1-yl]-morpholin-4-ylmethanone?
The IUPAC name of [8-chloro-3-[(1S)-1-([1,3]thiazolo[5,4-d]pyrimidin-7-ylamino)ethyl]isoquinolin-1-yl]-morpholin-4-ylmethanone (CID 69097688) is [8-chloro-3-[(1S)-1-([1,3]thiazolo[5,4-d]pyrimidin-7-ylamino)ethyl]isoquinolin-1-yl]-morpholin-4-ylmethanone.
What is the SMILES notation for [8-chloro-3-[(1S)-1-([1,3]thiazolo[5,4-d]pyrimidin-7-ylamino)ethyl]isoquinolin-1-yl]-morpholin-4-ylmethanone?
The canonical SMILES for [8-chloro-3-[(1S)-1-([1,3]thiazolo[5,4-d]pyrimidin-7-ylamino)ethyl]isoquinolin-1-yl]-morpholin-4-ylmethanone is C[C@H](Nc1ncnc2scnc12)c1cc2cccc(Cl)c2c(C(=O)N2CCOCC2)n1.
What is the InChIKey of [8-chloro-3-[(1S)-1-([1,3]thiazolo[5,4-d]pyrimidin-7-ylamino)ethyl]isoquinolin-1-yl]-morpholin-4-ylmethanone?
The InChIKey is QYUUUMUSOUPFAR-LBPRGKRZSA-N. The full InChI is InChI=1S/C21H19ClN6O2S/c1-12(26-19-18-20(24-10-23-19)31-11-25-18)15-9-13-3-2-4-14(22)16(13)17(27-15)21(29)28-5-7-30-8-6-28/h2-4,9-12H,5-8H2,1H3,(H,23,24,26)/t12-/m0/s1.
What are the key properties of [8-chloro-3-[(1S)-1-([1,3]thiazolo[5,4-d]pyrimidin-7-ylamino)ethyl]isoquinolin-1-yl]-morpholin-4-ylmethanone?
[8-chloro-3-[(1S)-1-([1,3]thiazolo[5,4-d]pyrimidin-7-ylamino)ethyl]isoquinolin-1-yl]-morpholin-4-ylmethanone has a molecular weight of 454.94 g/mol, XLogP of 3.93, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [8-chloro-3-[(1S)-1-([1,3]thiazolo[5,4-d]pyrimidin-7-ylamino)ethyl]isoquinolin-1-yl]-morpholin-4-ylmethanone is sourced from PubChem (CID 69097688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).