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

C22H21ClN6O2S — CID 69097703

IUPAC8-chloro-N-(oxan-4-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)NC2CCOCC2)n1
InChIInChI=1S/C22H21ClN6O2S/c1-12(27-20-19-22(25-10-24-20)32-11-26-19)16-9-13-3-2-4-15(23)17(13)18(29-16)21(30)28-14-5-7-31-8-6-14/h2-4,9-12,14H,5-8H2,1H3,(H,28,30)(H,24,25,27)/t12-/m0/s1
InChIKeyHTYGJHOEANVLHN-LBPRGKRZSA-N
MW468.97 g/mol
LogP4.37
Rot. Bonds5

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

8-chloro-N-(oxan-4-yl)-3-[(1S)-1-([1,3]thiazolo[5,4-d]pyrimidin-7-ylamino)ethyl]isoquinoline-1-carboxamide (PubChem CID 69097703) has the molecular formula C22H21ClN6O2S and a molecular weight of 468.97 g/mol. Its IUPAC name is 8-chloro-N-(oxan-4-yl)-3-[(1S)-1-([1,3]thiazolo[5,4-d]pyrimidin-7-ylamino)ethyl]isoquinoline-1-carboxamide.

Molecular Properties

Compound Name8-chloro-N-(oxan-4-yl)-3-[(1S)-1-([1,3]thiazolo[5,4-d]pyrimidin-7-ylamino)ethyl]isoquinoline-1-carboxamide
PubChem CID69097703
Molecular FormulaC22H21ClN6O2S
Molecular Weight468.97 g/mol
Exact Mass468.11
IUPAC Name8-chloro-N-(oxan-4-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)NC2CCOCC2)n1
InChIInChI=1S/C22H21ClN6O2S/c1-12(27-20-19-22(25-10-24-20)32-11-26-19)16-9-13-3-2-4-15(23)17(13)18(29-16)21(30)28-14-5-7-31-8-6-14/h2-4,9-12,14H,5-8H2,1H3,(H,28,30)(H,24,25,27)/t12-/m0/s1
InChIKeyHTYGJHOEANVLHN-LBPRGKRZSA-N
XLogP4.37
TPSA101.92 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.97
LogP ≤ 54.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 8-chloro-N-(oxan-4-yl)-3-[(1S)-1-([1,3]thiazolo[5,4-d]pyrimidin-7-ylamino)ethyl]isoquinoline-1-carboxamide?
The IUPAC name of 8-chloro-N-(oxan-4-yl)-3-[(1S)-1-([1,3]thiazolo[5,4-d]pyrimidin-7-ylamino)ethyl]isoquinoline-1-carboxamide (CID 69097703) is 8-chloro-N-(oxan-4-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-(oxan-4-yl)-3-[(1S)-1-([1,3]thiazolo[5,4-d]pyrimidin-7-ylamino)ethyl]isoquinoline-1-carboxamide?
The canonical SMILES for 8-chloro-N-(oxan-4-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)NC2CCOCC2)n1.
What is the InChIKey of 8-chloro-N-(oxan-4-yl)-3-[(1S)-1-([1,3]thiazolo[5,4-d]pyrimidin-7-ylamino)ethyl]isoquinoline-1-carboxamide?
The InChIKey is HTYGJHOEANVLHN-LBPRGKRZSA-N. The full InChI is InChI=1S/C22H21ClN6O2S/c1-12(27-20-19-22(25-10-24-20)32-11-26-19)16-9-13-3-2-4-15(23)17(13)18(29-16)21(30)28-14-5-7-31-8-6-14/h2-4,9-12,14H,5-8H2,1H3,(H,28,30)(H,24,25,27)/t12-/m0/s1.
What are the key properties of 8-chloro-N-(oxan-4-yl)-3-[(1S)-1-([1,3]thiazolo[5,4-d]pyrimidin-7-ylamino)ethyl]isoquinoline-1-carboxamide?
8-chloro-N-(oxan-4-yl)-3-[(1S)-1-([1,3]thiazolo[5,4-d]pyrimidin-7-ylamino)ethyl]isoquinoline-1-carboxamide has a molecular weight of 468.97 g/mol, XLogP of 4.37, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 8-chloro-N-(oxan-4-yl)-3-[(1S)-1-([1,3]thiazolo[5,4-d]pyrimidin-7-ylamino)ethyl]isoquinoline-1-carboxamide is sourced from PubChem (CID 69097703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).