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

C23H23ClN6O2S — CID 69097761

IUPAC8-chloro-N-(oxan-4-ylmethyl)-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)NCC2CCOCC2)n1
InChIInChI=1S/C23H23ClN6O2S/c1-13(29-21-20-23(27-11-26-21)33-12-28-20)17-9-15-3-2-4-16(24)18(15)19(30-17)22(31)25-10-14-5-7-32-8-6-14/h2-4,9,11-14H,5-8,10H2,1H3,(H,25,31)(H,26,27,29)/t13-/m0/s1
InChIKeyXDCZNDDFDDTFRO-ZDUSSCGKSA-N
MW483.00 g/mol
LogP4.62
Rot. Bonds6

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

8-chloro-N-(oxan-4-ylmethyl)-3-[(1S)-1-([1,3]thiazolo[5,4-d]pyrimidin-7-ylamino)ethyl]isoquinoline-1-carboxamide (PubChem CID 69097761) has the molecular formula C23H23ClN6O2S and a molecular weight of 483.00 g/mol. Its IUPAC name is 8-chloro-N-(oxan-4-ylmethyl)-3-[(1S)-1-([1,3]thiazolo[5,4-d]pyrimidin-7-ylamino)ethyl]isoquinoline-1-carboxamide.

Molecular Properties

Compound Name8-chloro-N-(oxan-4-ylmethyl)-3-[(1S)-1-([1,3]thiazolo[5,4-d]pyrimidin-7-ylamino)ethyl]isoquinoline-1-carboxamide
PubChem CID69097761
Molecular FormulaC23H23ClN6O2S
Molecular Weight483.00 g/mol
Exact Mass482.13
IUPAC Name8-chloro-N-(oxan-4-ylmethyl)-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)NCC2CCOCC2)n1
InChIInChI=1S/C23H23ClN6O2S/c1-13(29-21-20-23(27-11-26-21)33-12-28-20)17-9-15-3-2-4-16(24)18(15)19(30-17)22(31)25-10-14-5-7-32-8-6-14/h2-4,9,11-14H,5-8,10H2,1H3,(H,25,31)(H,26,27,29)/t13-/m0/s1
InChIKeyXDCZNDDFDDTFRO-ZDUSSCGKSA-N
XLogP4.62
TPSA101.92 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.00
LogP ≤ 54.62
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-ylmethyl)-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-ylmethyl)-3-[(1S)-1-([1,3]thiazolo[5,4-d]pyrimidin-7-ylamino)ethyl]isoquinoline-1-carboxamide (CID 69097761) is 8-chloro-N-(oxan-4-ylmethyl)-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-ylmethyl)-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-ylmethyl)-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)NCC2CCOCC2)n1.
What is the InChIKey of 8-chloro-N-(oxan-4-ylmethyl)-3-[(1S)-1-([1,3]thiazolo[5,4-d]pyrimidin-7-ylamino)ethyl]isoquinoline-1-carboxamide?
The InChIKey is XDCZNDDFDDTFRO-ZDUSSCGKSA-N. The full InChI is InChI=1S/C23H23ClN6O2S/c1-13(29-21-20-23(27-11-26-21)33-12-28-20)17-9-15-3-2-4-16(24)18(15)19(30-17)22(31)25-10-14-5-7-32-8-6-14/h2-4,9,11-14H,5-8,10H2,1H3,(H,25,31)(H,26,27,29)/t13-/m0/s1.
What are the key properties of 8-chloro-N-(oxan-4-ylmethyl)-3-[(1S)-1-([1,3]thiazolo[5,4-d]pyrimidin-7-ylamino)ethyl]isoquinoline-1-carboxamide?
8-chloro-N-(oxan-4-ylmethyl)-3-[(1S)-1-([1,3]thiazolo[5,4-d]pyrimidin-7-ylamino)ethyl]isoquinoline-1-carboxamide has a molecular weight of 483.00 g/mol, XLogP of 4.62, 6 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-ylmethyl)-3-[(1S)-1-([1,3]thiazolo[5,4-d]pyrimidin-7-ylamino)ethyl]isoquinoline-1-carboxamide is sourced from PubChem (CID 69097761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).