4-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)-8-chloro-[1]benzofuro[3,2-d]pyrimidine

C17H17ClN4O — CID 46884996

IUPAC4-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)-8-chloro-[1]benzofuro[3,2-d]pyrimidine
SMILESClc1ccc2oc3c(N4CCN5CCCC5C4)ncnc3c2c1
InChIInChI=1S/C17H17ClN4O/c18-11-3-4-14-13(8-11)15-16(23-14)17(20-10-19-15)22-7-6-21-5-1-2-12(21)9-22/h3-4,8,10,12H,1-2,5-7,9H2
InChIKeyXLTVUPLBQNWVCV-UHFFFAOYSA-N
MW328.80 g/mol
LogP3.31
Rot. Bonds1

About 4-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)-8-chloro-[1]benzofuro[3,2-d]pyrimidine

4-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)-8-chloro-[1]benzofuro[3,2-d]pyrimidine (PubChem CID 46884996) has the molecular formula C17H17ClN4O and a molecular weight of 328.80 g/mol. Its IUPAC name is 4-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)-8-chloro-[1]benzofuro[3,2-d]pyrimidine.

Molecular Properties

Compound Name4-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)-8-chloro-[1]benzofuro[3,2-d]pyrimidine
PubChem CID46884996
Molecular FormulaC17H17ClN4O
Molecular Weight328.80 g/mol
Exact Mass328.11
IUPAC Name4-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)-8-chloro-[1]benzofuro[3,2-d]pyrimidine
SMILESClc1ccc2oc3c(N4CCN5CCCC5C4)ncnc3c2c1
InChIInChI=1S/C17H17ClN4O/c18-11-3-4-14-13(8-11)15-16(23-14)17(20-10-19-15)22-7-6-21-5-1-2-12(21)9-22/h3-4,8,10,12H,1-2,5-7,9H2
InChIKeyXLTVUPLBQNWVCV-UHFFFAOYSA-N
XLogP3.31
TPSA45.40 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.80
LogP ≤ 53.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 4-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)-8-chloro-[1]benzofuro[3,2-d]pyrimidine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)-8-chloro-[1]benzofuro[3,2-d]pyrimidine?
The IUPAC name of 4-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)-8-chloro-[1]benzofuro[3,2-d]pyrimidine (CID 46884996) is 4-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)-8-chloro-[1]benzofuro[3,2-d]pyrimidine.
What is the SMILES notation for 4-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)-8-chloro-[1]benzofuro[3,2-d]pyrimidine?
The canonical SMILES for 4-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)-8-chloro-[1]benzofuro[3,2-d]pyrimidine is Clc1ccc2oc3c(N4CCN5CCCC5C4)ncnc3c2c1.
What is the InChIKey of 4-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)-8-chloro-[1]benzofuro[3,2-d]pyrimidine?
The InChIKey is XLTVUPLBQNWVCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17ClN4O/c18-11-3-4-14-13(8-11)15-16(23-14)17(20-10-19-15)22-7-6-21-5-1-2-12(21)9-22/h3-4,8,10,12H,1-2,5-7,9H2.
What are the key properties of 4-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)-8-chloro-[1]benzofuro[3,2-d]pyrimidine?
4-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)-8-chloro-[1]benzofuro[3,2-d]pyrimidine has a molecular weight of 328.80 g/mol, XLogP of 3.31, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)-8-chloro-[1]benzofuro[3,2-d]pyrimidine is sourced from PubChem (CID 46884996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).