2-N-tert-butyl-8-N-(3,5-dichlorophenyl)-9-(1-methylpiperidin-4-yl)purine-2,8-diamine

C21H27Cl2N7 — CID 145413129

IUPAC2-N-tert-butyl-8-N-(3,5-dichlorophenyl)-9-(1-methylpiperidin-4-yl)purine-2,8-diamine
SMILESCN1CCC(n2c(Nc3cc(Cl)cc(Cl)c3)nc3cnc(NC(C)(C)C)nc32)CC1
InChIInChI=1S/C21H27Cl2N7/c1-21(2,3)28-19-24-12-17-18(27-19)30(16-5-7-29(4)8-6-16)20(26-17)25-15-10-13(22)9-14(23)11-15/h9-12,16H,5-8H2,1-4H3,(H,25,26)(H,24,27,28)
InChIKeyCRIBYHZWUPBCAC-UHFFFAOYSA-N
MW448.40 g/mol
LogP5.35
Rot. Bonds4

About 2-N-tert-butyl-8-N-(3,5-dichlorophenyl)-9-(1-methylpiperidin-4-yl)purine-2,8-diamine

2-N-tert-butyl-8-N-(3,5-dichlorophenyl)-9-(1-methylpiperidin-4-yl)purine-2,8-diamine (PubChem CID 145413129) has the molecular formula C21H27Cl2N7 and a molecular weight of 448.40 g/mol. Its IUPAC name is 2-N-tert-butyl-8-N-(3,5-dichlorophenyl)-9-(1-methylpiperidin-4-yl)purine-2,8-diamine.

Molecular Properties

Compound Name2-N-tert-butyl-8-N-(3,5-dichlorophenyl)-9-(1-methylpiperidin-4-yl)purine-2,8-diamine
PubChem CID145413129
Molecular FormulaC21H27Cl2N7
Molecular Weight448.40 g/mol
Exact Mass447.17
IUPAC Name2-N-tert-butyl-8-N-(3,5-dichlorophenyl)-9-(1-methylpiperidin-4-yl)purine-2,8-diamine
SMILESCN1CCC(n2c(Nc3cc(Cl)cc(Cl)c3)nc3cnc(NC(C)(C)C)nc32)CC1
InChIInChI=1S/C21H27Cl2N7/c1-21(2,3)28-19-24-12-17-18(27-19)30(16-5-7-29(4)8-6-16)20(26-17)25-15-10-13(22)9-14(23)11-15/h9-12,16H,5-8H2,1-4H3,(H,25,26)(H,24,27,28)
InChIKeyCRIBYHZWUPBCAC-UHFFFAOYSA-N
XLogP5.35
TPSA70.90 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500448.40
LogP ≤ 55.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-N-tert-butyl-8-N-(3,5-dichlorophenyl)-9-(1-methylpiperidin-4-yl)purine-2,8-diamine?
The IUPAC name of 2-N-tert-butyl-8-N-(3,5-dichlorophenyl)-9-(1-methylpiperidin-4-yl)purine-2,8-diamine (CID 145413129) is 2-N-tert-butyl-8-N-(3,5-dichlorophenyl)-9-(1-methylpiperidin-4-yl)purine-2,8-diamine.
What is the SMILES notation for 2-N-tert-butyl-8-N-(3,5-dichlorophenyl)-9-(1-methylpiperidin-4-yl)purine-2,8-diamine?
The canonical SMILES for 2-N-tert-butyl-8-N-(3,5-dichlorophenyl)-9-(1-methylpiperidin-4-yl)purine-2,8-diamine is CN1CCC(n2c(Nc3cc(Cl)cc(Cl)c3)nc3cnc(NC(C)(C)C)nc32)CC1.
What is the InChIKey of 2-N-tert-butyl-8-N-(3,5-dichlorophenyl)-9-(1-methylpiperidin-4-yl)purine-2,8-diamine?
The InChIKey is CRIBYHZWUPBCAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27Cl2N7/c1-21(2,3)28-19-24-12-17-18(27-19)30(16-5-7-29(4)8-6-16)20(26-17)25-15-10-13(22)9-14(23)11-15/h9-12,16H,5-8H2,1-4H3,(H,25,26)(H,24,27,28).
What are the key properties of 2-N-tert-butyl-8-N-(3,5-dichlorophenyl)-9-(1-methylpiperidin-4-yl)purine-2,8-diamine?
2-N-tert-butyl-8-N-(3,5-dichlorophenyl)-9-(1-methylpiperidin-4-yl)purine-2,8-diamine has a molecular weight of 448.40 g/mol, XLogP of 5.35, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-tert-butyl-8-N-(3,5-dichlorophenyl)-9-(1-methylpiperidin-4-yl)purine-2,8-diamine is sourced from PubChem (CID 145413129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).