N-[2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]-2,3,4,5,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxamide

C17H27N7O — CID 50965848

IUPACN-[2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]-2,3,4,5,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxamide
SMILESO=C(NCCN1CCN(c2ncccn2)CC1)C12CNCC1CNC2
InChIInChI=1S/C17H27N7O/c25-15(17-12-18-10-14(17)11-19-13-17)20-4-5-23-6-8-24(9-7-23)16-21-2-1-3-22-16/h1-3,14,18-19H,4-13H2,(H,20,25)
InChIKeyJPZVHFZCPBDIAO-UHFFFAOYSA-N
MW345.45 g/mol
LogP-1.48
Rot. Bonds5

About N-[2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]-2,3,4,5,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxamide

N-[2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]-2,3,4,5,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxamide (PubChem CID 50965848) has the molecular formula C17H27N7O and a molecular weight of 345.45 g/mol. Its IUPAC name is N-[2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]-2,3,4,5,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxamide.

Molecular Properties

Compound NameN-[2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]-2,3,4,5,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxamide
PubChem CID50965848
Molecular FormulaC17H27N7O
Molecular Weight345.45 g/mol
Exact Mass345.23
IUPAC NameN-[2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]-2,3,4,5,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxamide
SMILESO=C(NCCN1CCN(c2ncccn2)CC1)C12CNCC1CNC2
InChIInChI=1S/C17H27N7O/c25-15(17-12-18-10-14(17)11-19-13-17)20-4-5-23-6-8-24(9-7-23)16-21-2-1-3-22-16/h1-3,14,18-19H,4-13H2,(H,20,25)
InChIKeyJPZVHFZCPBDIAO-UHFFFAOYSA-N
XLogP-1.48
TPSA85.42 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.45
LogP ≤ 5-1.48
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze N-[2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]-2,3,4,5,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]-2,3,4,5,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxamide?
The IUPAC name of N-[2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]-2,3,4,5,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxamide (CID 50965848) is N-[2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]-2,3,4,5,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxamide.
What is the SMILES notation for N-[2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]-2,3,4,5,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxamide?
The canonical SMILES for N-[2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]-2,3,4,5,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxamide is O=C(NCCN1CCN(c2ncccn2)CC1)C12CNCC1CNC2.
What is the InChIKey of N-[2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]-2,3,4,5,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxamide?
The InChIKey is JPZVHFZCPBDIAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H27N7O/c25-15(17-12-18-10-14(17)11-19-13-17)20-4-5-23-6-8-24(9-7-23)16-21-2-1-3-22-16/h1-3,14,18-19H,4-13H2,(H,20,25).
What are the key properties of N-[2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]-2,3,4,5,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxamide?
N-[2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]-2,3,4,5,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxamide has a molecular weight of 345.45 g/mol, XLogP of -1.48, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]-2,3,4,5,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxamide is sourced from PubChem (CID 50965848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).