8-chloro-N-(oxolan-3-yl)-3-[(1S)-1-([1,3]thiazolo[5,4-d]pyrimidin-7-ylamino)ethyl]isoquinoline-1-carboxamide

C21H19ClN6O2S — CID 69097756

IUPAC8-chloro-N-(oxolan-3-yl)-3-[(1S)-1-([1,3]thiazolo[5,4-d]pyrimidin-7-ylamino)ethyl]isoquinoline-1-carboxamide
SMILESC[C@H](Nc1ncnc2scnc12)c1cc2cccc(Cl)c2c(C(=O)NC2CCOC2)n1
InChIInChI=1S/C21H19ClN6O2S/c1-11(26-19-18-21(24-9-23-19)31-10-25-18)15-7-12-3-2-4-14(22)16(12)17(28-15)20(29)27-13-5-6-30-8-13/h2-4,7,9-11,13H,5-6,8H2,1H3,(H,27,29)(H,23,24,26)/t11-,13?/m0/s1
InChIKeyHJZNHVNOCCVPOL-AMGKYWFPSA-N
MW454.94 g/mol
LogP3.98
Rot. Bonds5

About 8-chloro-N-(oxolan-3-yl)-3-[(1S)-1-([1,3]thiazolo[5,4-d]pyrimidin-7-ylamino)ethyl]isoquinoline-1-carboxamide

8-chloro-N-(oxolan-3-yl)-3-[(1S)-1-([1,3]thiazolo[5,4-d]pyrimidin-7-ylamino)ethyl]isoquinoline-1-carboxamide (PubChem CID 69097756) has the molecular formula C21H19ClN6O2S and a molecular weight of 454.94 g/mol. Its IUPAC name is 8-chloro-N-(oxolan-3-yl)-3-[(1S)-1-([1,3]thiazolo[5,4-d]pyrimidin-7-ylamino)ethyl]isoquinoline-1-carboxamide.

Molecular Properties

Compound Name8-chloro-N-(oxolan-3-yl)-3-[(1S)-1-([1,3]thiazolo[5,4-d]pyrimidin-7-ylamino)ethyl]isoquinoline-1-carboxamide
PubChem CID69097756
Molecular FormulaC21H19ClN6O2S
Molecular Weight454.94 g/mol
Exact Mass454.10
IUPAC Name8-chloro-N-(oxolan-3-yl)-3-[(1S)-1-([1,3]thiazolo[5,4-d]pyrimidin-7-ylamino)ethyl]isoquinoline-1-carboxamide
SMILESC[C@H](Nc1ncnc2scnc12)c1cc2cccc(Cl)c2c(C(=O)NC2CCOC2)n1
InChIInChI=1S/C21H19ClN6O2S/c1-11(26-19-18-21(24-9-23-19)31-10-25-18)15-7-12-3-2-4-14(22)16(12)17(28-15)20(29)27-13-5-6-30-8-13/h2-4,7,9-11,13H,5-6,8H2,1H3,(H,27,29)(H,23,24,26)/t11-,13?/m0/s1
InChIKeyHJZNHVNOCCVPOL-AMGKYWFPSA-N
XLogP3.98
TPSA101.92 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.94
LogP ≤ 53.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 8-chloro-N-(oxolan-3-yl)-3-[(1S)-1-([1,3]thiazolo[5,4-d]pyrimidin-7-ylamino)ethyl]isoquinoline-1-carboxamide?
The IUPAC name of 8-chloro-N-(oxolan-3-yl)-3-[(1S)-1-([1,3]thiazolo[5,4-d]pyrimidin-7-ylamino)ethyl]isoquinoline-1-carboxamide (CID 69097756) is 8-chloro-N-(oxolan-3-yl)-3-[(1S)-1-([1,3]thiazolo[5,4-d]pyrimidin-7-ylamino)ethyl]isoquinoline-1-carboxamide.
What is the SMILES notation for 8-chloro-N-(oxolan-3-yl)-3-[(1S)-1-([1,3]thiazolo[5,4-d]pyrimidin-7-ylamino)ethyl]isoquinoline-1-carboxamide?
The canonical SMILES for 8-chloro-N-(oxolan-3-yl)-3-[(1S)-1-([1,3]thiazolo[5,4-d]pyrimidin-7-ylamino)ethyl]isoquinoline-1-carboxamide is C[C@H](Nc1ncnc2scnc12)c1cc2cccc(Cl)c2c(C(=O)NC2CCOC2)n1.
What is the InChIKey of 8-chloro-N-(oxolan-3-yl)-3-[(1S)-1-([1,3]thiazolo[5,4-d]pyrimidin-7-ylamino)ethyl]isoquinoline-1-carboxamide?
The InChIKey is HJZNHVNOCCVPOL-AMGKYWFPSA-N. The full InChI is InChI=1S/C21H19ClN6O2S/c1-11(26-19-18-21(24-9-23-19)31-10-25-18)15-7-12-3-2-4-14(22)16(12)17(28-15)20(29)27-13-5-6-30-8-13/h2-4,7,9-11,13H,5-6,8H2,1H3,(H,27,29)(H,23,24,26)/t11-,13?/m0/s1.
What are the key properties of 8-chloro-N-(oxolan-3-yl)-3-[(1S)-1-([1,3]thiazolo[5,4-d]pyrimidin-7-ylamino)ethyl]isoquinoline-1-carboxamide?
8-chloro-N-(oxolan-3-yl)-3-[(1S)-1-([1,3]thiazolo[5,4-d]pyrimidin-7-ylamino)ethyl]isoquinoline-1-carboxamide has a molecular weight of 454.94 g/mol, XLogP of 3.98, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 8-chloro-N-(oxolan-3-yl)-3-[(1S)-1-([1,3]thiazolo[5,4-d]pyrimidin-7-ylamino)ethyl]isoquinoline-1-carboxamide is sourced from PubChem (CID 69097756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).