2-[[9-cyclopentyl-6-[4-(piperazine-1-carbonyl)anilino]purin-2-yl]amino]acetamide

C23H29N9O2 — CID 157235463

IUPAC2-[[9-cyclopentyl-6-[4-(piperazine-1-carbonyl)anilino]purin-2-yl]amino]acetamide
SMILESNC(=O)CNc1nc(Nc2ccc(C(=O)N3CCNCC3)cc2)c2ncn(C3CCCC3)c2n1
InChIInChI=1S/C23H29N9O2/c24-18(33)13-26-23-29-20(19-21(30-23)32(14-27-19)17-3-1-2-4-17)28-16-7-5-15(6-8-16)22(34)31-11-9-25-10-12-31/h5-8,14,17,25H,1-4,9-13H2,(H2,24,33)(H2,26,28,29,30)
InChIKeyAUOUNXAEZXVKIR-UHFFFAOYSA-N
MW463.55 g/mol
LogP1.63
Rot. Bonds7

About 2-[[9-cyclopentyl-6-[4-(piperazine-1-carbonyl)anilino]purin-2-yl]amino]acetamide

2-[[9-cyclopentyl-6-[4-(piperazine-1-carbonyl)anilino]purin-2-yl]amino]acetamide (PubChem CID 157235463) has the molecular formula C23H29N9O2 and a molecular weight of 463.55 g/mol. Its IUPAC name is 2-[[9-cyclopentyl-6-[4-(piperazine-1-carbonyl)anilino]purin-2-yl]amino]acetamide.

Molecular Properties

Compound Name2-[[9-cyclopentyl-6-[4-(piperazine-1-carbonyl)anilino]purin-2-yl]amino]acetamide
PubChem CID157235463
Molecular FormulaC23H29N9O2
Molecular Weight463.55 g/mol
Exact Mass463.24
IUPAC Name2-[[9-cyclopentyl-6-[4-(piperazine-1-carbonyl)anilino]purin-2-yl]amino]acetamide
SMILESNC(=O)CNc1nc(Nc2ccc(C(=O)N3CCNCC3)cc2)c2ncn(C3CCCC3)c2n1
InChIInChI=1S/C23H29N9O2/c24-18(33)13-26-23-29-20(19-21(30-23)32(14-27-19)17-3-1-2-4-17)28-16-7-5-15(6-8-16)22(34)31-11-9-25-10-12-31/h5-8,14,17,25H,1-4,9-13H2,(H2,24,33)(H2,26,28,29,30)
InChIKeyAUOUNXAEZXVKIR-UHFFFAOYSA-N
XLogP1.63
TPSA143.09 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.55
LogP ≤ 51.63
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 2-[[9-cyclopentyl-6-[4-(piperazine-1-carbonyl)anilino]purin-2-yl]amino]acetamide?
The IUPAC name of 2-[[9-cyclopentyl-6-[4-(piperazine-1-carbonyl)anilino]purin-2-yl]amino]acetamide (CID 157235463) is 2-[[9-cyclopentyl-6-[4-(piperazine-1-carbonyl)anilino]purin-2-yl]amino]acetamide.
What is the SMILES notation for 2-[[9-cyclopentyl-6-[4-(piperazine-1-carbonyl)anilino]purin-2-yl]amino]acetamide?
The canonical SMILES for 2-[[9-cyclopentyl-6-[4-(piperazine-1-carbonyl)anilino]purin-2-yl]amino]acetamide is NC(=O)CNc1nc(Nc2ccc(C(=O)N3CCNCC3)cc2)c2ncn(C3CCCC3)c2n1.
What is the InChIKey of 2-[[9-cyclopentyl-6-[4-(piperazine-1-carbonyl)anilino]purin-2-yl]amino]acetamide?
The InChIKey is AUOUNXAEZXVKIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29N9O2/c24-18(33)13-26-23-29-20(19-21(30-23)32(14-27-19)17-3-1-2-4-17)28-16-7-5-15(6-8-16)22(34)31-11-9-25-10-12-31/h5-8,14,17,25H,1-4,9-13H2,(H2,24,33)(H2,26,28,29,30).
What are the key properties of 2-[[9-cyclopentyl-6-[4-(piperazine-1-carbonyl)anilino]purin-2-yl]amino]acetamide?
2-[[9-cyclopentyl-6-[4-(piperazine-1-carbonyl)anilino]purin-2-yl]amino]acetamide has a molecular weight of 463.55 g/mol, XLogP of 1.63, 7 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[9-cyclopentyl-6-[4-(piperazine-1-carbonyl)anilino]purin-2-yl]amino]acetamide is sourced from PubChem (CID 157235463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).