6-[[[6-[(5-cyclopropyl-1-benzothiophen-2-yl)methoxy]pyrimidin-4-yl]amino]methyl]-5,7-dimethylisoquinolin-1-amine

C28H27N5OS — CID 171090050

IUPAC6-[[[6-[(5-cyclopropyl-1-benzothiophen-2-yl)methoxy]pyrimidin-4-yl]amino]methyl]-5,7-dimethylisoquinolin-1-amine
SMILESCc1cc2c(N)nccc2c(C)c1CNc1cc(OCc2cc3cc(C4CC4)ccc3s2)ncn1
InChIInChI=1S/C28H27N5OS/c1-16-9-23-22(7-8-30-28(23)29)17(2)24(16)13-31-26-12-27(33-15-32-26)34-14-21-11-20-10-19(18-3-4-18)5-6-25(20)35-21/h5-12,15,18H,3-4,13-14H2,1-2H3,(H2,29,30)(H,31,32,33)
InChIKeyCLIQNACVFAWTAN-UHFFFAOYSA-N
MW481.63 g/mol
LogP6.51
Rot. Bonds7

About 6-[[[6-[(5-cyclopropyl-1-benzothiophen-2-yl)methoxy]pyrimidin-4-yl]amino]methyl]-5,7-dimethylisoquinolin-1-amine

6-[[[6-[(5-cyclopropyl-1-benzothiophen-2-yl)methoxy]pyrimidin-4-yl]amino]methyl]-5,7-dimethylisoquinolin-1-amine (PubChem CID 171090050) has the molecular formula C28H27N5OS and a molecular weight of 481.63 g/mol. Its IUPAC name is 6-[[[6-[(5-cyclopropyl-1-benzothiophen-2-yl)methoxy]pyrimidin-4-yl]amino]methyl]-5,7-dimethylisoquinolin-1-amine.

Molecular Properties

Compound Name6-[[[6-[(5-cyclopropyl-1-benzothiophen-2-yl)methoxy]pyrimidin-4-yl]amino]methyl]-5,7-dimethylisoquinolin-1-amine
PubChem CID171090050
Molecular FormulaC28H27N5OS
Molecular Weight481.63 g/mol
Exact Mass481.19
IUPAC Name6-[[[6-[(5-cyclopropyl-1-benzothiophen-2-yl)methoxy]pyrimidin-4-yl]amino]methyl]-5,7-dimethylisoquinolin-1-amine
SMILESCc1cc2c(N)nccc2c(C)c1CNc1cc(OCc2cc3cc(C4CC4)ccc3s2)ncn1
InChIInChI=1S/C28H27N5OS/c1-16-9-23-22(7-8-30-28(23)29)17(2)24(16)13-31-26-12-27(33-15-32-26)34-14-21-11-20-10-19(18-3-4-18)5-6-25(20)35-21/h5-12,15,18H,3-4,13-14H2,1-2H3,(H2,29,30)(H,31,32,33)
InChIKeyCLIQNACVFAWTAN-UHFFFAOYSA-N
XLogP6.51
TPSA85.95 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500481.63
LogP ≤ 56.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 6-[[[6-[(5-cyclopropyl-1-benzothiophen-2-yl)methoxy]pyrimidin-4-yl]amino]methyl]-5,7-dimethylisoquinolin-1-amine?
The IUPAC name of 6-[[[6-[(5-cyclopropyl-1-benzothiophen-2-yl)methoxy]pyrimidin-4-yl]amino]methyl]-5,7-dimethylisoquinolin-1-amine (CID 171090050) is 6-[[[6-[(5-cyclopropyl-1-benzothiophen-2-yl)methoxy]pyrimidin-4-yl]amino]methyl]-5,7-dimethylisoquinolin-1-amine.
What is the SMILES notation for 6-[[[6-[(5-cyclopropyl-1-benzothiophen-2-yl)methoxy]pyrimidin-4-yl]amino]methyl]-5,7-dimethylisoquinolin-1-amine?
The canonical SMILES for 6-[[[6-[(5-cyclopropyl-1-benzothiophen-2-yl)methoxy]pyrimidin-4-yl]amino]methyl]-5,7-dimethylisoquinolin-1-amine is Cc1cc2c(N)nccc2c(C)c1CNc1cc(OCc2cc3cc(C4CC4)ccc3s2)ncn1.
What is the InChIKey of 6-[[[6-[(5-cyclopropyl-1-benzothiophen-2-yl)methoxy]pyrimidin-4-yl]amino]methyl]-5,7-dimethylisoquinolin-1-amine?
The InChIKey is CLIQNACVFAWTAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27N5OS/c1-16-9-23-22(7-8-30-28(23)29)17(2)24(16)13-31-26-12-27(33-15-32-26)34-14-21-11-20-10-19(18-3-4-18)5-6-25(20)35-21/h5-12,15,18H,3-4,13-14H2,1-2H3,(H2,29,30)(H,31,32,33).
What are the key properties of 6-[[[6-[(5-cyclopropyl-1-benzothiophen-2-yl)methoxy]pyrimidin-4-yl]amino]methyl]-5,7-dimethylisoquinolin-1-amine?
6-[[[6-[(5-cyclopropyl-1-benzothiophen-2-yl)methoxy]pyrimidin-4-yl]amino]methyl]-5,7-dimethylisoquinolin-1-amine has a molecular weight of 481.63 g/mol, XLogP of 6.51, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[[6-[(5-cyclopropyl-1-benzothiophen-2-yl)methoxy]pyrimidin-4-yl]amino]methyl]-5,7-dimethylisoquinolin-1-amine is sourced from PubChem (CID 171090050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).