2-methyl-4-(4-methylsulfonylpiperazin-1-yl)-6-phenyl-5H-pyrrolo[3,2-d]pyrimidine

C18H21N5O2S — CID 10549405

IUPAC2-methyl-4-(4-methylsulfonylpiperazin-1-yl)-6-phenyl-5H-pyrrolo[3,2-d]pyrimidine
SMILESCc1nc(N2CCN(S(C)(=O)=O)CC2)c2[nH]c(-c3ccccc3)cc2n1
InChIInChI=1S/C18H21N5O2S/c1-13-19-16-12-15(14-6-4-3-5-7-14)21-17(16)18(20-13)22-8-10-23(11-9-22)26(2,24)25/h3-7,12,21H,8-11H2,1-2H3
InChIKeyNXCBAAXOCYOGNE-UHFFFAOYSA-N
MW371.47 g/mol
LogP2.01
Rot. Bonds3

About 2-methyl-4-(4-methylsulfonylpiperazin-1-yl)-6-phenyl-5H-pyrrolo[3,2-d]pyrimidine

2-methyl-4-(4-methylsulfonylpiperazin-1-yl)-6-phenyl-5H-pyrrolo[3,2-d]pyrimidine (PubChem CID 10549405) has the molecular formula C18H21N5O2S and a molecular weight of 371.47 g/mol. Its IUPAC name is 2-methyl-4-(4-methylsulfonylpiperazin-1-yl)-6-phenyl-5H-pyrrolo[3,2-d]pyrimidine.

Molecular Properties

Compound Name2-methyl-4-(4-methylsulfonylpiperazin-1-yl)-6-phenyl-5H-pyrrolo[3,2-d]pyrimidine
PubChem CID10549405
Molecular FormulaC18H21N5O2S
Molecular Weight371.47 g/mol
Exact Mass371.14
IUPAC Name2-methyl-4-(4-methylsulfonylpiperazin-1-yl)-6-phenyl-5H-pyrrolo[3,2-d]pyrimidine
SMILESCc1nc(N2CCN(S(C)(=O)=O)CC2)c2[nH]c(-c3ccccc3)cc2n1
InChIInChI=1S/C18H21N5O2S/c1-13-19-16-12-15(14-6-4-3-5-7-14)21-17(16)18(20-13)22-8-10-23(11-9-22)26(2,24)25/h3-7,12,21H,8-11H2,1-2H3
InChIKeyNXCBAAXOCYOGNE-UHFFFAOYSA-N
XLogP2.01
TPSA82.19 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.47
LogP ≤ 52.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-4-(4-methylsulfonylpiperazin-1-yl)-6-phenyl-5H-pyrrolo[3,2-d]pyrimidine?
The IUPAC name of 2-methyl-4-(4-methylsulfonylpiperazin-1-yl)-6-phenyl-5H-pyrrolo[3,2-d]pyrimidine (CID 10549405) is 2-methyl-4-(4-methylsulfonylpiperazin-1-yl)-6-phenyl-5H-pyrrolo[3,2-d]pyrimidine.
What is the SMILES notation for 2-methyl-4-(4-methylsulfonylpiperazin-1-yl)-6-phenyl-5H-pyrrolo[3,2-d]pyrimidine?
The canonical SMILES for 2-methyl-4-(4-methylsulfonylpiperazin-1-yl)-6-phenyl-5H-pyrrolo[3,2-d]pyrimidine is Cc1nc(N2CCN(S(C)(=O)=O)CC2)c2[nH]c(-c3ccccc3)cc2n1.
What is the InChIKey of 2-methyl-4-(4-methylsulfonylpiperazin-1-yl)-6-phenyl-5H-pyrrolo[3,2-d]pyrimidine?
The InChIKey is NXCBAAXOCYOGNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21N5O2S/c1-13-19-16-12-15(14-6-4-3-5-7-14)21-17(16)18(20-13)22-8-10-23(11-9-22)26(2,24)25/h3-7,12,21H,8-11H2,1-2H3.
What are the key properties of 2-methyl-4-(4-methylsulfonylpiperazin-1-yl)-6-phenyl-5H-pyrrolo[3,2-d]pyrimidine?
2-methyl-4-(4-methylsulfonylpiperazin-1-yl)-6-phenyl-5H-pyrrolo[3,2-d]pyrimidine has a molecular weight of 371.47 g/mol, XLogP of 2.01, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-4-(4-methylsulfonylpiperazin-1-yl)-6-phenyl-5H-pyrrolo[3,2-d]pyrimidine is sourced from PubChem (CID 10549405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).