4-[2-(aminomethyl)-2-[3-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)phenyl]-1,3-dihydroinden-5-yl]-N,N-dimethylaniline

C30H29N5 — CID 126616640

IUPAC4-[2-(aminomethyl)-2-[3-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)phenyl]-1,3-dihydroinden-5-yl]-N,N-dimethylaniline
SMILESCN(C)c1ccc(-c2ccc3c(c2)CC(CN)(c2cccc(-c4ncnc5[nH]ccc45)c2)C3)cc1
InChIInChI=1S/C30H29N5/c1-35(2)26-10-8-20(9-11-26)21-6-7-23-16-30(18-31,17-24(23)14-21)25-5-3-4-22(15-25)28-27-12-13-32-29(27)34-19-33-28/h3-15,19H,16-18,31H2,1-2H3,(H,32,33,34)
InChIKeyUZLYUGBHRVJPRY-UHFFFAOYSA-N
MW459.60 g/mol
LogP5.35
Rot. Bonds5

About 4-[2-(aminomethyl)-2-[3-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)phenyl]-1,3-dihydroinden-5-yl]-N,N-dimethylaniline

4-[2-(aminomethyl)-2-[3-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)phenyl]-1,3-dihydroinden-5-yl]-N,N-dimethylaniline (PubChem CID 126616640) has the molecular formula C30H29N5 and a molecular weight of 459.60 g/mol. Its IUPAC name is 4-[2-(aminomethyl)-2-[3-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)phenyl]-1,3-dihydroinden-5-yl]-N,N-dimethylaniline.

Molecular Properties

Compound Name4-[2-(aminomethyl)-2-[3-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)phenyl]-1,3-dihydroinden-5-yl]-N,N-dimethylaniline
PubChem CID126616640
Molecular FormulaC30H29N5
Molecular Weight459.60 g/mol
Exact Mass459.24
IUPAC Name4-[2-(aminomethyl)-2-[3-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)phenyl]-1,3-dihydroinden-5-yl]-N,N-dimethylaniline
SMILESCN(C)c1ccc(-c2ccc3c(c2)CC(CN)(c2cccc(-c4ncnc5[nH]ccc45)c2)C3)cc1
InChIInChI=1S/C30H29N5/c1-35(2)26-10-8-20(9-11-26)21-6-7-23-16-30(18-31,17-24(23)14-21)25-5-3-4-22(15-25)28-27-12-13-32-29(27)34-19-33-28/h3-15,19H,16-18,31H2,1-2H3,(H,32,33,34)
InChIKeyUZLYUGBHRVJPRY-UHFFFAOYSA-N
XLogP5.35
TPSA70.83 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500459.60
LogP ≤ 55.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[2-(aminomethyl)-2-[3-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)phenyl]-1,3-dihydroinden-5-yl]-N,N-dimethylaniline?
The IUPAC name of 4-[2-(aminomethyl)-2-[3-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)phenyl]-1,3-dihydroinden-5-yl]-N,N-dimethylaniline (CID 126616640) is 4-[2-(aminomethyl)-2-[3-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)phenyl]-1,3-dihydroinden-5-yl]-N,N-dimethylaniline.
What is the SMILES notation for 4-[2-(aminomethyl)-2-[3-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)phenyl]-1,3-dihydroinden-5-yl]-N,N-dimethylaniline?
The canonical SMILES for 4-[2-(aminomethyl)-2-[3-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)phenyl]-1,3-dihydroinden-5-yl]-N,N-dimethylaniline is CN(C)c1ccc(-c2ccc3c(c2)CC(CN)(c2cccc(-c4ncnc5[nH]ccc45)c2)C3)cc1.
What is the InChIKey of 4-[2-(aminomethyl)-2-[3-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)phenyl]-1,3-dihydroinden-5-yl]-N,N-dimethylaniline?
The InChIKey is UZLYUGBHRVJPRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H29N5/c1-35(2)26-10-8-20(9-11-26)21-6-7-23-16-30(18-31,17-24(23)14-21)25-5-3-4-22(15-25)28-27-12-13-32-29(27)34-19-33-28/h3-15,19H,16-18,31H2,1-2H3,(H,32,33,34).
What are the key properties of 4-[2-(aminomethyl)-2-[3-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)phenyl]-1,3-dihydroinden-5-yl]-N,N-dimethylaniline?
4-[2-(aminomethyl)-2-[3-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)phenyl]-1,3-dihydroinden-5-yl]-N,N-dimethylaniline has a molecular weight of 459.60 g/mol, XLogP of 5.35, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(aminomethyl)-2-[3-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)phenyl]-1,3-dihydroinden-5-yl]-N,N-dimethylaniline is sourced from PubChem (CID 126616640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).