6-chloro-8-[(3S)-5-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)oxolan-3-yl]oxy-1,2,3,4-tetrahydroisoquinoline

C20H21ClN4O2 — CID 166698045

IUPAC6-chloro-8-[(3S)-5-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)oxolan-3-yl]oxy-1,2,3,4-tetrahydroisoquinoline
SMILESCc1ncnc2c1ccn2C1C[C@H](Oc2cc(Cl)cc3c2CNCC3)CO1
InChIInChI=1S/C20H21ClN4O2/c1-12-16-3-5-25(20(16)24-11-23-12)19-8-15(10-26-19)27-18-7-14(21)6-13-2-4-22-9-17(13)18/h3,5-7,11,15,19,22H,2,4,8-10H2,1H3/t15-,19?/m0/s1
InChIKeyINSVIXBHWYDLHT-FUKCDUGKSA-N
MW384.87 g/mol
LogP3.41
Rot. Bonds3

About 6-chloro-8-[(3S)-5-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)oxolan-3-yl]oxy-1,2,3,4-tetrahydroisoquinoline

6-chloro-8-[(3S)-5-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)oxolan-3-yl]oxy-1,2,3,4-tetrahydroisoquinoline (PubChem CID 166698045) has the molecular formula C20H21ClN4O2 and a molecular weight of 384.87 g/mol. Its IUPAC name is 6-chloro-8-[(3S)-5-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)oxolan-3-yl]oxy-1,2,3,4-tetrahydroisoquinoline.

Molecular Properties

Compound Name6-chloro-8-[(3S)-5-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)oxolan-3-yl]oxy-1,2,3,4-tetrahydroisoquinoline
PubChem CID166698045
Molecular FormulaC20H21ClN4O2
Molecular Weight384.87 g/mol
Exact Mass384.14
IUPAC Name6-chloro-8-[(3S)-5-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)oxolan-3-yl]oxy-1,2,3,4-tetrahydroisoquinoline
SMILESCc1ncnc2c1ccn2C1C[C@H](Oc2cc(Cl)cc3c2CNCC3)CO1
InChIInChI=1S/C20H21ClN4O2/c1-12-16-3-5-25(20(16)24-11-23-12)19-8-15(10-26-19)27-18-7-14(21)6-13-2-4-22-9-17(13)18/h3,5-7,11,15,19,22H,2,4,8-10H2,1H3/t15-,19?/m0/s1
InChIKeyINSVIXBHWYDLHT-FUKCDUGKSA-N
XLogP3.41
TPSA61.20 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.87
LogP ≤ 53.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 6-chloro-8-[(3S)-5-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)oxolan-3-yl]oxy-1,2,3,4-tetrahydroisoquinoline with MolForge

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Related Compounds

(1S,2S,3R,5S)-3-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)-5-(1,2,3,4-tetrahydroisoquinolin-8-yloxy)cyclopentane-1,2-diol
CID 132190245
US10709709, Example 213
CID 132190335
US10709709, Example 139
CID 132200377
US10709709, Example 93
CID 132200657
US10709709, Example 102
CID 132200667
US10709709, Example 108
CID 132200673
US10709709, Example 121
CID 132205387
US10709709, Example 190
CID 138554942
N-[(7-chloro-5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methyl]-8-(2-methyl-3-pyridinyl)-[1,2,4]triazolo[4,3-c]pyrimidin-5-amine
CID 162659644
2-[4-(4-chloro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]-5,5-dimethylmorpholine
CID 90412166
US9580437, Example 228
CID 121433026
US10709709, Example 140
CID 132200371

Frequently Asked Questions

What is the IUPAC name of 6-chloro-8-[(3S)-5-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)oxolan-3-yl]oxy-1,2,3,4-tetrahydroisoquinoline?
The IUPAC name of 6-chloro-8-[(3S)-5-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)oxolan-3-yl]oxy-1,2,3,4-tetrahydroisoquinoline (CID 166698045) is 6-chloro-8-[(3S)-5-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)oxolan-3-yl]oxy-1,2,3,4-tetrahydroisoquinoline.
What is the SMILES notation for 6-chloro-8-[(3S)-5-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)oxolan-3-yl]oxy-1,2,3,4-tetrahydroisoquinoline?
The canonical SMILES for 6-chloro-8-[(3S)-5-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)oxolan-3-yl]oxy-1,2,3,4-tetrahydroisoquinoline is Cc1ncnc2c1ccn2C1C[C@H](Oc2cc(Cl)cc3c2CNCC3)CO1.
What is the InChIKey of 6-chloro-8-[(3S)-5-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)oxolan-3-yl]oxy-1,2,3,4-tetrahydroisoquinoline?
The InChIKey is INSVIXBHWYDLHT-FUKCDUGKSA-N. The full InChI is InChI=1S/C20H21ClN4O2/c1-12-16-3-5-25(20(16)24-11-23-12)19-8-15(10-26-19)27-18-7-14(21)6-13-2-4-22-9-17(13)18/h3,5-7,11,15,19,22H,2,4,8-10H2,1H3/t15-,19?/m0/s1.
What are the key properties of 6-chloro-8-[(3S)-5-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)oxolan-3-yl]oxy-1,2,3,4-tetrahydroisoquinoline?
6-chloro-8-[(3S)-5-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)oxolan-3-yl]oxy-1,2,3,4-tetrahydroisoquinoline has a molecular weight of 384.87 g/mol, XLogP of 3.41, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-8-[(3S)-5-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)oxolan-3-yl]oxy-1,2,3,4-tetrahydroisoquinoline is sourced from PubChem (CID 166698045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).