2-chloro-6-(4-propan-2-ylazepan-1-yl)-7H-purine

C14H20ClN5 — CID 104787375

IUPAC2-chloro-6-(4-propan-2-ylazepan-1-yl)-7H-purine
SMILESCC(C)C1CCCN(c2nc(Cl)nc3nc[nH]c23)CC1
InChIInChI=1S/C14H20ClN5/c1-9(2)10-4-3-6-20(7-5-10)13-11-12(17-8-16-11)18-14(15)19-13/h8-10H,3-7H2,1-2H3,(H,16,17,18,19)
InChIKeyDDHAFHFVRWPOJM-UHFFFAOYSA-N
MW293.80 g/mol
LogP3.27
Rot. Bonds2

About 2-chloro-6-(4-propan-2-ylazepan-1-yl)-7H-purine

2-chloro-6-(4-propan-2-ylazepan-1-yl)-7H-purine (PubChem CID 104787375) has the molecular formula C14H20ClN5 and a molecular weight of 293.80 g/mol. Its IUPAC name is 2-chloro-6-(4-propan-2-ylazepan-1-yl)-7H-purine.

Molecular Properties

Compound Name2-chloro-6-(4-propan-2-ylazepan-1-yl)-7H-purine
PubChem CID104787375
Molecular FormulaC14H20ClN5
Molecular Weight293.80 g/mol
Exact Mass293.14
IUPAC Name2-chloro-6-(4-propan-2-ylazepan-1-yl)-7H-purine
SMILESCC(C)C1CCCN(c2nc(Cl)nc3nc[nH]c23)CC1
InChIInChI=1S/C14H20ClN5/c1-9(2)10-4-3-6-20(7-5-10)13-11-12(17-8-16-11)18-14(15)19-13/h8-10H,3-7H2,1-2H3,(H,16,17,18,19)
InChIKeyDDHAFHFVRWPOJM-UHFFFAOYSA-N
XLogP3.27
TPSA57.70 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.80
LogP ≤ 53.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-6-(4-propan-2-ylazepan-1-yl)-7H-purine?
The IUPAC name of 2-chloro-6-(4-propan-2-ylazepan-1-yl)-7H-purine (CID 104787375) is 2-chloro-6-(4-propan-2-ylazepan-1-yl)-7H-purine.
What is the SMILES notation for 2-chloro-6-(4-propan-2-ylazepan-1-yl)-7H-purine?
The canonical SMILES for 2-chloro-6-(4-propan-2-ylazepan-1-yl)-7H-purine is CC(C)C1CCCN(c2nc(Cl)nc3nc[nH]c23)CC1.
What is the InChIKey of 2-chloro-6-(4-propan-2-ylazepan-1-yl)-7H-purine?
The InChIKey is DDHAFHFVRWPOJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20ClN5/c1-9(2)10-4-3-6-20(7-5-10)13-11-12(17-8-16-11)18-14(15)19-13/h8-10H,3-7H2,1-2H3,(H,16,17,18,19).
What are the key properties of 2-chloro-6-(4-propan-2-ylazepan-1-yl)-7H-purine?
2-chloro-6-(4-propan-2-ylazepan-1-yl)-7H-purine has a molecular weight of 293.80 g/mol, XLogP of 3.27, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-6-(4-propan-2-ylazepan-1-yl)-7H-purine is sourced from PubChem (CID 104787375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).