[4-[(1-amino-5,7-dimethylisoquinolin-6-yl)methylamino]-7-(benzenesulfonyl)pyrrolo[2,3-d]pyrimidin-6-yl]-naphthalen-2-ylmethanol

C35H30N6O3S — CID 177306549

IUPAC[4-[(1-amino-5,7-dimethylisoquinolin-6-yl)methylamino]-7-(benzenesulfonyl)pyrrolo[2,3-d]pyrimidin-6-yl]-naphthalen-2-ylmethanol
SMILESCc1cc2c(N)nccc2c(C)c1CNc1ncnc2c1cc(C(O)c1ccc3ccccc3c1)n2S(=O)(=O)c1ccccc1
InChIInChI=1S/C35H30N6O3S/c1-21-16-28-27(14-15-37-33(28)36)22(2)30(21)19-38-34-29-18-31(32(42)25-13-12-23-8-6-7-9-24(23)17-25)41(35(29)40-20-39-34)45(43,44)26-10-4-3-5-11-26/h3-18,20,32,42H,19H2,1-2H3,(H2,36,37)(H,38,39,40)
InChIKeyVWMCTJMHKONDCX-UHFFFAOYSA-N
MW614.73 g/mol
LogP6.26
Rot. Bonds7

About [4-[(1-amino-5,7-dimethylisoquinolin-6-yl)methylamino]-7-(benzenesulfonyl)pyrrolo[2,3-d]pyrimidin-6-yl]-naphthalen-2-ylmethanol

[4-[(1-amino-5,7-dimethylisoquinolin-6-yl)methylamino]-7-(benzenesulfonyl)pyrrolo[2,3-d]pyrimidin-6-yl]-naphthalen-2-ylmethanol (PubChem CID 177306549) has the molecular formula C35H30N6O3S and a molecular weight of 614.73 g/mol. Its IUPAC name is [4-[(1-amino-5,7-dimethylisoquinolin-6-yl)methylamino]-7-(benzenesulfonyl)pyrrolo[2,3-d]pyrimidin-6-yl]-naphthalen-2-ylmethanol.

Molecular Properties

Compound Name[4-[(1-amino-5,7-dimethylisoquinolin-6-yl)methylamino]-7-(benzenesulfonyl)pyrrolo[2,3-d]pyrimidin-6-yl]-naphthalen-2-ylmethanol
PubChem CID177306549
Molecular FormulaC35H30N6O3S
Molecular Weight614.73 g/mol
Exact Mass614.21
IUPAC Name[4-[(1-amino-5,7-dimethylisoquinolin-6-yl)methylamino]-7-(benzenesulfonyl)pyrrolo[2,3-d]pyrimidin-6-yl]-naphthalen-2-ylmethanol
SMILESCc1cc2c(N)nccc2c(C)c1CNc1ncnc2c1cc(C(O)c1ccc3ccccc3c1)n2S(=O)(=O)c1ccccc1
InChIInChI=1S/C35H30N6O3S/c1-21-16-28-27(14-15-37-33(28)36)22(2)30(21)19-38-34-29-18-31(32(42)25-13-12-23-8-6-7-9-24(23)17-25)41(35(29)40-20-39-34)45(43,44)26-10-4-3-5-11-26/h3-18,20,32,42H,19H2,1-2H3,(H2,36,37)(H,38,39,40)
InChIKeyVWMCTJMHKONDCX-UHFFFAOYSA-N
XLogP6.26
TPSA136.02 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500614.73
LogP ≤ 56.26
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of [4-[(1-amino-5,7-dimethylisoquinolin-6-yl)methylamino]-7-(benzenesulfonyl)pyrrolo[2,3-d]pyrimidin-6-yl]-naphthalen-2-ylmethanol?
The IUPAC name of [4-[(1-amino-5,7-dimethylisoquinolin-6-yl)methylamino]-7-(benzenesulfonyl)pyrrolo[2,3-d]pyrimidin-6-yl]-naphthalen-2-ylmethanol (CID 177306549) is [4-[(1-amino-5,7-dimethylisoquinolin-6-yl)methylamino]-7-(benzenesulfonyl)pyrrolo[2,3-d]pyrimidin-6-yl]-naphthalen-2-ylmethanol.
What is the SMILES notation for [4-[(1-amino-5,7-dimethylisoquinolin-6-yl)methylamino]-7-(benzenesulfonyl)pyrrolo[2,3-d]pyrimidin-6-yl]-naphthalen-2-ylmethanol?
The canonical SMILES for [4-[(1-amino-5,7-dimethylisoquinolin-6-yl)methylamino]-7-(benzenesulfonyl)pyrrolo[2,3-d]pyrimidin-6-yl]-naphthalen-2-ylmethanol is Cc1cc2c(N)nccc2c(C)c1CNc1ncnc2c1cc(C(O)c1ccc3ccccc3c1)n2S(=O)(=O)c1ccccc1.
What is the InChIKey of [4-[(1-amino-5,7-dimethylisoquinolin-6-yl)methylamino]-7-(benzenesulfonyl)pyrrolo[2,3-d]pyrimidin-6-yl]-naphthalen-2-ylmethanol?
The InChIKey is VWMCTJMHKONDCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H30N6O3S/c1-21-16-28-27(14-15-37-33(28)36)22(2)30(21)19-38-34-29-18-31(32(42)25-13-12-23-8-6-7-9-24(23)17-25)41(35(29)40-20-39-34)45(43,44)26-10-4-3-5-11-26/h3-18,20,32,42H,19H2,1-2H3,(H2,36,37)(H,38,39,40).
What are the key properties of [4-[(1-amino-5,7-dimethylisoquinolin-6-yl)methylamino]-7-(benzenesulfonyl)pyrrolo[2,3-d]pyrimidin-6-yl]-naphthalen-2-ylmethanol?
[4-[(1-amino-5,7-dimethylisoquinolin-6-yl)methylamino]-7-(benzenesulfonyl)pyrrolo[2,3-d]pyrimidin-6-yl]-naphthalen-2-ylmethanol has a molecular weight of 614.73 g/mol, XLogP of 6.26, 7 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(1-amino-5,7-dimethylisoquinolin-6-yl)methylamino]-7-(benzenesulfonyl)pyrrolo[2,3-d]pyrimidin-6-yl]-naphthalen-2-ylmethanol is sourced from PubChem (CID 177306549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).