[1-(2-aminoethyl)piperidin-4-yl]-[7-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-4,7-diazaspiro[2.5]octan-4-yl]methanone

C20H29N7O — CID 70808205

IUPAC[1-(2-aminoethyl)piperidin-4-yl]-[7-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-4,7-diazaspiro[2.5]octan-4-yl]methanone
SMILESNCCN1CCC(C(=O)N2CCN(c3ncnc4[nH]ccc34)CC23CC3)CC1
InChIInChI=1S/C20H29N7O/c21-6-10-25-8-2-15(3-9-25)19(28)27-12-11-26(13-20(27)4-5-20)18-16-1-7-22-17(16)23-14-24-18/h1,7,14-15H,2-6,8-13,21H2,(H,22,23,24)
InChIKeyZBDONPISFNVEJS-UHFFFAOYSA-N
MW383.50 g/mol
LogP0.81
Rot. Bonds4

About [1-(2-aminoethyl)piperidin-4-yl]-[7-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-4,7-diazaspiro[2.5]octan-4-yl]methanone

[1-(2-aminoethyl)piperidin-4-yl]-[7-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-4,7-diazaspiro[2.5]octan-4-yl]methanone (PubChem CID 70808205) has the molecular formula C20H29N7O and a molecular weight of 383.50 g/mol. Its IUPAC name is [1-(2-aminoethyl)piperidin-4-yl]-[7-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-4,7-diazaspiro[2.5]octan-4-yl]methanone.

Molecular Properties

Compound Name[1-(2-aminoethyl)piperidin-4-yl]-[7-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-4,7-diazaspiro[2.5]octan-4-yl]methanone
PubChem CID70808205
Molecular FormulaC20H29N7O
Molecular Weight383.50 g/mol
Exact Mass383.24
IUPAC Name[1-(2-aminoethyl)piperidin-4-yl]-[7-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-4,7-diazaspiro[2.5]octan-4-yl]methanone
SMILESNCCN1CCC(C(=O)N2CCN(c3ncnc4[nH]ccc34)CC23CC3)CC1
InChIInChI=1S/C20H29N7O/c21-6-10-25-8-2-15(3-9-25)19(28)27-12-11-26(13-20(27)4-5-20)18-16-1-7-22-17(16)23-14-24-18/h1,7,14-15H,2-6,8-13,21H2,(H,22,23,24)
InChIKeyZBDONPISFNVEJS-UHFFFAOYSA-N
XLogP0.81
TPSA94.38 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.50
LogP ≤ 50.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze [1-(2-aminoethyl)piperidin-4-yl]-[7-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-4,7-diazaspiro[2.5]octan-4-yl]methanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of [1-(2-aminoethyl)piperidin-4-yl]-[7-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-4,7-diazaspiro[2.5]octan-4-yl]methanone?
The IUPAC name of [1-(2-aminoethyl)piperidin-4-yl]-[7-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-4,7-diazaspiro[2.5]octan-4-yl]methanone (CID 70808205) is [1-(2-aminoethyl)piperidin-4-yl]-[7-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-4,7-diazaspiro[2.5]octan-4-yl]methanone.
What is the SMILES notation for [1-(2-aminoethyl)piperidin-4-yl]-[7-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-4,7-diazaspiro[2.5]octan-4-yl]methanone?
The canonical SMILES for [1-(2-aminoethyl)piperidin-4-yl]-[7-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-4,7-diazaspiro[2.5]octan-4-yl]methanone is NCCN1CCC(C(=O)N2CCN(c3ncnc4[nH]ccc34)CC23CC3)CC1.
What is the InChIKey of [1-(2-aminoethyl)piperidin-4-yl]-[7-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-4,7-diazaspiro[2.5]octan-4-yl]methanone?
The InChIKey is ZBDONPISFNVEJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H29N7O/c21-6-10-25-8-2-15(3-9-25)19(28)27-12-11-26(13-20(27)4-5-20)18-16-1-7-22-17(16)23-14-24-18/h1,7,14-15H,2-6,8-13,21H2,(H,22,23,24).
What are the key properties of [1-(2-aminoethyl)piperidin-4-yl]-[7-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-4,7-diazaspiro[2.5]octan-4-yl]methanone?
[1-(2-aminoethyl)piperidin-4-yl]-[7-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-4,7-diazaspiro[2.5]octan-4-yl]methanone has a molecular weight of 383.50 g/mol, XLogP of 0.81, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(2-aminoethyl)piperidin-4-yl]-[7-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-4,7-diazaspiro[2.5]octan-4-yl]methanone is sourced from PubChem (CID 70808205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).