3-[[9-cyclopentyl-6-[[6-[(6-ethyl-2,6-diazaspiro[3.3]heptan-2-yl)methyl]-3-pyridinyl]amino]purin-2-yl]amino]propanamide

C26H36N10O — CID 162511222

IUPAC3-[[9-cyclopentyl-6-[[6-[(6-ethyl-2,6-diazaspiro[3.3]heptan-2-yl)methyl]-3-pyridinyl]amino]purin-2-yl]amino]propanamide
SMILESCCN1CC2(C1)CN(Cc1ccc(Nc3nc(NCCC(N)=O)nc4c3ncn4C3CCCC3)cn1)C2
InChIInChI=1S/C26H36N10O/c1-2-34-13-26(14-34)15-35(16-26)12-19-8-7-18(11-29-19)31-23-22-24(33-25(32-23)28-10-9-21(27)37)36(17-30-22)20-5-3-4-6-20/h7-8,11,17,20H,2-6,9-10,12-16H2,1H3,(H2,27,37)(H2,28,31,32,33)
InChIKeyIKHZJFXSOAYECK-UHFFFAOYSA-N
MW504.64 g/mol
LogP2.50
Rot. Bonds10

About 3-[[9-cyclopentyl-6-[[6-[(6-ethyl-2,6-diazaspiro[3.3]heptan-2-yl)methyl]-3-pyridinyl]amino]purin-2-yl]amino]propanamide

3-[[9-cyclopentyl-6-[[6-[(6-ethyl-2,6-diazaspiro[3.3]heptan-2-yl)methyl]-3-pyridinyl]amino]purin-2-yl]amino]propanamide (PubChem CID 162511222) has the molecular formula C26H36N10O and a molecular weight of 504.64 g/mol. Its IUPAC name is 3-[[9-cyclopentyl-6-[[6-[(6-ethyl-2,6-diazaspiro[3.3]heptan-2-yl)methyl]-3-pyridinyl]amino]purin-2-yl]amino]propanamide.

Molecular Properties

Compound Name3-[[9-cyclopentyl-6-[[6-[(6-ethyl-2,6-diazaspiro[3.3]heptan-2-yl)methyl]-3-pyridinyl]amino]purin-2-yl]amino]propanamide
PubChem CID162511222
Molecular FormulaC26H36N10O
Molecular Weight504.64 g/mol
Exact Mass504.31
IUPAC Name3-[[9-cyclopentyl-6-[[6-[(6-ethyl-2,6-diazaspiro[3.3]heptan-2-yl)methyl]-3-pyridinyl]amino]purin-2-yl]amino]propanamide
SMILESCCN1CC2(C1)CN(Cc1ccc(Nc3nc(NCCC(N)=O)nc4c3ncn4C3CCCC3)cn1)C2
InChIInChI=1S/C26H36N10O/c1-2-34-13-26(14-34)15-35(16-26)12-19-8-7-18(11-29-19)31-23-22-24(33-25(32-23)28-10-9-21(27)37)36(17-30-22)20-5-3-4-6-20/h7-8,11,17,20H,2-6,9-10,12-16H2,1H3,(H2,27,37)(H2,28,31,32,33)
InChIKeyIKHZJFXSOAYECK-UHFFFAOYSA-N
XLogP2.50
TPSA130.12 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500504.64
LogP ≤ 52.50
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Analyze 3-[[9-cyclopentyl-6-[[6-[(6-ethyl-2,6-diazaspiro[3.3]heptan-2-yl)methyl]-3-pyridinyl]amino]purin-2-yl]amino]propanamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[[9-cyclopentyl-6-[[6-[(6-ethyl-2,6-diazaspiro[3.3]heptan-2-yl)methyl]-3-pyridinyl]amino]purin-2-yl]amino]propanamide?
The IUPAC name of 3-[[9-cyclopentyl-6-[[6-[(6-ethyl-2,6-diazaspiro[3.3]heptan-2-yl)methyl]-3-pyridinyl]amino]purin-2-yl]amino]propanamide (CID 162511222) is 3-[[9-cyclopentyl-6-[[6-[(6-ethyl-2,6-diazaspiro[3.3]heptan-2-yl)methyl]-3-pyridinyl]amino]purin-2-yl]amino]propanamide.
What is the SMILES notation for 3-[[9-cyclopentyl-6-[[6-[(6-ethyl-2,6-diazaspiro[3.3]heptan-2-yl)methyl]-3-pyridinyl]amino]purin-2-yl]amino]propanamide?
The canonical SMILES for 3-[[9-cyclopentyl-6-[[6-[(6-ethyl-2,6-diazaspiro[3.3]heptan-2-yl)methyl]-3-pyridinyl]amino]purin-2-yl]amino]propanamide is CCN1CC2(C1)CN(Cc1ccc(Nc3nc(NCCC(N)=O)nc4c3ncn4C3CCCC3)cn1)C2.
What is the InChIKey of 3-[[9-cyclopentyl-6-[[6-[(6-ethyl-2,6-diazaspiro[3.3]heptan-2-yl)methyl]-3-pyridinyl]amino]purin-2-yl]amino]propanamide?
The InChIKey is IKHZJFXSOAYECK-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H36N10O/c1-2-34-13-26(14-34)15-35(16-26)12-19-8-7-18(11-29-19)31-23-22-24(33-25(32-23)28-10-9-21(27)37)36(17-30-22)20-5-3-4-6-20/h7-8,11,17,20H,2-6,9-10,12-16H2,1H3,(H2,27,37)(H2,28,31,32,33).
What are the key properties of 3-[[9-cyclopentyl-6-[[6-[(6-ethyl-2,6-diazaspiro[3.3]heptan-2-yl)methyl]-3-pyridinyl]amino]purin-2-yl]amino]propanamide?
3-[[9-cyclopentyl-6-[[6-[(6-ethyl-2,6-diazaspiro[3.3]heptan-2-yl)methyl]-3-pyridinyl]amino]purin-2-yl]amino]propanamide has a molecular weight of 504.64 g/mol, XLogP of 2.50, 10 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[9-cyclopentyl-6-[[6-[(6-ethyl-2,6-diazaspiro[3.3]heptan-2-yl)methyl]-3-pyridinyl]amino]purin-2-yl]amino]propanamide is sourced from PubChem (CID 162511222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).