2-chloro-N-[[1-(7H-purin-6-yl)pyrrolidin-2-yl]methyl]aniline

C16H17ClN6 — CID 67314434

IUPAC2-chloro-N-[[1-(7H-purin-6-yl)pyrrolidin-2-yl]methyl]aniline
SMILESClc1ccccc1NCC1CCCN1c1ncnc2nc[nH]c12
InChIInChI=1S/C16H17ClN6/c17-12-5-1-2-6-13(12)18-8-11-4-3-7-23(11)16-14-15(20-9-19-14)21-10-22-16/h1-2,5-6,9-11,18H,3-4,7-8H2,(H,19,20,21,22)
InChIKeyVIXVAVZYYOCQFY-UHFFFAOYSA-N
MW328.81 g/mol
LogP3.09
Rot. Bonds4

About 2-chloro-N-[[1-(7H-purin-6-yl)pyrrolidin-2-yl]methyl]aniline

2-chloro-N-[[1-(7H-purin-6-yl)pyrrolidin-2-yl]methyl]aniline (PubChem CID 67314434) has the molecular formula C16H17ClN6 and a molecular weight of 328.81 g/mol. Its IUPAC name is 2-chloro-N-[[1-(7H-purin-6-yl)pyrrolidin-2-yl]methyl]aniline.

Molecular Properties

Compound Name2-chloro-N-[[1-(7H-purin-6-yl)pyrrolidin-2-yl]methyl]aniline
PubChem CID67314434
Molecular FormulaC16H17ClN6
Molecular Weight328.81 g/mol
Exact Mass328.12
IUPAC Name2-chloro-N-[[1-(7H-purin-6-yl)pyrrolidin-2-yl]methyl]aniline
SMILESClc1ccccc1NCC1CCCN1c1ncnc2nc[nH]c12
InChIInChI=1S/C16H17ClN6/c17-12-5-1-2-6-13(12)18-8-11-4-3-7-23(11)16-14-15(20-9-19-14)21-10-22-16/h1-2,5-6,9-11,18H,3-4,7-8H2,(H,19,20,21,22)
InChIKeyVIXVAVZYYOCQFY-UHFFFAOYSA-N
XLogP3.09
TPSA69.73 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.81
LogP ≤ 53.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-[[1-(7H-purin-6-yl)pyrrolidin-2-yl]methyl]aniline?
The IUPAC name of 2-chloro-N-[[1-(7H-purin-6-yl)pyrrolidin-2-yl]methyl]aniline (CID 67314434) is 2-chloro-N-[[1-(7H-purin-6-yl)pyrrolidin-2-yl]methyl]aniline.
What is the SMILES notation for 2-chloro-N-[[1-(7H-purin-6-yl)pyrrolidin-2-yl]methyl]aniline?
The canonical SMILES for 2-chloro-N-[[1-(7H-purin-6-yl)pyrrolidin-2-yl]methyl]aniline is Clc1ccccc1NCC1CCCN1c1ncnc2nc[nH]c12.
What is the InChIKey of 2-chloro-N-[[1-(7H-purin-6-yl)pyrrolidin-2-yl]methyl]aniline?
The InChIKey is VIXVAVZYYOCQFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17ClN6/c17-12-5-1-2-6-13(12)18-8-11-4-3-7-23(11)16-14-15(20-9-19-14)21-10-22-16/h1-2,5-6,9-11,18H,3-4,7-8H2,(H,19,20,21,22).
What are the key properties of 2-chloro-N-[[1-(7H-purin-6-yl)pyrrolidin-2-yl]methyl]aniline?
2-chloro-N-[[1-(7H-purin-6-yl)pyrrolidin-2-yl]methyl]aniline has a molecular weight of 328.81 g/mol, XLogP of 3.09, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-[[1-(7H-purin-6-yl)pyrrolidin-2-yl]methyl]aniline is sourced from PubChem (CID 67314434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).