8-chloro-4-[(3R)-3-methylpiperazin-1-yl]-[1]benzofuro[3,2-d]pyrimidine

C15H15ClN4O — CID 141392137

IUPAC8-chloro-4-[(3R)-3-methylpiperazin-1-yl]-[1]benzofuro[3,2-d]pyrimidine
SMILESC[C@@H]1CN(c2ncnc3c2oc2ccc(Cl)cc23)CCN1
InChIInChI=1S/C15H15ClN4O/c1-9-7-20(5-4-17-9)15-14-13(18-8-19-15)11-6-10(16)2-3-12(11)21-14/h2-3,6,8-9,17H,4-5,7H2,1H3/t9-/m1/s1
InChIKeyAXCWJKVNNNDKNG-SECBINFHSA-N
MW302.76 g/mol
LogP2.83
Rot. Bonds1

About 8-chloro-4-[(3R)-3-methylpiperazin-1-yl]-[1]benzofuro[3,2-d]pyrimidine

8-chloro-4-[(3R)-3-methylpiperazin-1-yl]-[1]benzofuro[3,2-d]pyrimidine (PubChem CID 141392137) has the molecular formula C15H15ClN4O and a molecular weight of 302.76 g/mol. Its IUPAC name is 8-chloro-4-[(3R)-3-methylpiperazin-1-yl]-[1]benzofuro[3,2-d]pyrimidine.

Molecular Properties

Compound Name8-chloro-4-[(3R)-3-methylpiperazin-1-yl]-[1]benzofuro[3,2-d]pyrimidine
PubChem CID141392137
Molecular FormulaC15H15ClN4O
Molecular Weight302.76 g/mol
Exact Mass302.09
IUPAC Name8-chloro-4-[(3R)-3-methylpiperazin-1-yl]-[1]benzofuro[3,2-d]pyrimidine
SMILESC[C@@H]1CN(c2ncnc3c2oc2ccc(Cl)cc23)CCN1
InChIInChI=1S/C15H15ClN4O/c1-9-7-20(5-4-17-9)15-14-13(18-8-19-15)11-6-10(16)2-3-12(11)21-14/h2-3,6,8-9,17H,4-5,7H2,1H3/t9-/m1/s1
InChIKeyAXCWJKVNNNDKNG-SECBINFHSA-N
XLogP2.83
TPSA54.19 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.76
LogP ≤ 52.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 8-chloro-4-[(3R)-3-methylpiperazin-1-yl]-[1]benzofuro[3,2-d]pyrimidine?
The IUPAC name of 8-chloro-4-[(3R)-3-methylpiperazin-1-yl]-[1]benzofuro[3,2-d]pyrimidine (CID 141392137) is 8-chloro-4-[(3R)-3-methylpiperazin-1-yl]-[1]benzofuro[3,2-d]pyrimidine.
What is the SMILES notation for 8-chloro-4-[(3R)-3-methylpiperazin-1-yl]-[1]benzofuro[3,2-d]pyrimidine?
The canonical SMILES for 8-chloro-4-[(3R)-3-methylpiperazin-1-yl]-[1]benzofuro[3,2-d]pyrimidine is C[C@@H]1CN(c2ncnc3c2oc2ccc(Cl)cc23)CCN1.
What is the InChIKey of 8-chloro-4-[(3R)-3-methylpiperazin-1-yl]-[1]benzofuro[3,2-d]pyrimidine?
The InChIKey is AXCWJKVNNNDKNG-SECBINFHSA-N. The full InChI is InChI=1S/C15H15ClN4O/c1-9-7-20(5-4-17-9)15-14-13(18-8-19-15)11-6-10(16)2-3-12(11)21-14/h2-3,6,8-9,17H,4-5,7H2,1H3/t9-/m1/s1.
What are the key properties of 8-chloro-4-[(3R)-3-methylpiperazin-1-yl]-[1]benzofuro[3,2-d]pyrimidine?
8-chloro-4-[(3R)-3-methylpiperazin-1-yl]-[1]benzofuro[3,2-d]pyrimidine has a molecular weight of 302.76 g/mol, XLogP of 2.83, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 8-chloro-4-[(3R)-3-methylpiperazin-1-yl]-[1]benzofuro[3,2-d]pyrimidine is sourced from PubChem (CID 141392137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).