6-[4-[4-(furan-3-ylmethyl)piperazin-1-yl]sulfonylphenyl]-1,3-dimethyl-5H-pyrrolo[3,2-d]pyrimidine-2,4-dione

C23H25N5O5S — CID 68893198

IUPAC6-[4-[4-(furan-3-ylmethyl)piperazin-1-yl]sulfonylphenyl]-1,3-dimethyl-5H-pyrrolo[3,2-d]pyrimidine-2,4-dione
SMILESCn1c(=O)c2[nH]c(-c3ccc(S(=O)(=O)N4CCN(Cc5ccoc5)CC4)cc3)cc2n(C)c1=O
InChIInChI=1S/C23H25N5O5S/c1-25-20-13-19(24-21(20)22(29)26(2)23(25)30)17-3-5-18(6-4-17)34(31,32)28-10-8-27(9-11-28)14-16-7-12-33-15-16/h3-7,12-13,15,24H,8-11,14H2,1-2H3
InChIKeyITTRUGRBNNJATA-UHFFFAOYSA-N
MW483.55 g/mol
LogP1.33
Rot. Bonds5

About 6-[4-[4-(furan-3-ylmethyl)piperazin-1-yl]sulfonylphenyl]-1,3-dimethyl-5H-pyrrolo[3,2-d]pyrimidine-2,4-dione

6-[4-[4-(furan-3-ylmethyl)piperazin-1-yl]sulfonylphenyl]-1,3-dimethyl-5H-pyrrolo[3,2-d]pyrimidine-2,4-dione (PubChem CID 68893198) has the molecular formula C23H25N5O5S and a molecular weight of 483.55 g/mol. Its IUPAC name is 6-[4-[4-(furan-3-ylmethyl)piperazin-1-yl]sulfonylphenyl]-1,3-dimethyl-5H-pyrrolo[3,2-d]pyrimidine-2,4-dione.

Molecular Properties

Compound Name6-[4-[4-(furan-3-ylmethyl)piperazin-1-yl]sulfonylphenyl]-1,3-dimethyl-5H-pyrrolo[3,2-d]pyrimidine-2,4-dione
PubChem CID68893198
Molecular FormulaC23H25N5O5S
Molecular Weight483.55 g/mol
Exact Mass483.16
IUPAC Name6-[4-[4-(furan-3-ylmethyl)piperazin-1-yl]sulfonylphenyl]-1,3-dimethyl-5H-pyrrolo[3,2-d]pyrimidine-2,4-dione
SMILESCn1c(=O)c2[nH]c(-c3ccc(S(=O)(=O)N4CCN(Cc5ccoc5)CC4)cc3)cc2n(C)c1=O
InChIInChI=1S/C23H25N5O5S/c1-25-20-13-19(24-21(20)22(29)26(2)23(25)30)17-3-5-18(6-4-17)34(31,32)28-10-8-27(9-11-28)14-16-7-12-33-15-16/h3-7,12-13,15,24H,8-11,14H2,1-2H3
InChIKeyITTRUGRBNNJATA-UHFFFAOYSA-N
XLogP1.33
TPSA113.55 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.55
LogP ≤ 51.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

6-[4-(4-benzylpiperazin-1-yl)sulfonylphenyl]-3-methyl-1-propyl-5H-pyrrolo[3,2-d]pyrimidine-2,4-dione
CID 68894632
1-methyl-3-propyl-6-[4-[4-[[4-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]sulfonylphenyl]-5H-pyrrolo[3,2-d]pyrimidine-2,4-dione
CID 68893242
6-[4-[4-[(3-chlorophenyl)methyl]piperazin-1-yl]sulfonylphenyl]-3-methyl-1-propyl-5H-pyrrolo[3,2-d]pyrimidine-2,4-dione
CID 68896833
6-[4-[4-[(3-methoxyphenyl)methyl]piperazin-1-yl]sulfonylphenyl]-1-methyl-3-propyl-5H-pyrrolo[3,2-d]pyrimidine-2,4-dione
CID 68966558
1,3-dimethyl-6-[4-(4-pyridin-2-ylpiperazin-1-yl)sulfonylphenyl]-5H-pyrrolo[3,2-d]pyrimidine-2,4-dione
CID 68893990
6-[4-[4-[(2-bromophenyl)methyl]piperazin-1-yl]sulfonylphenyl]-1-methyl-3-propyl-5H-pyrrolo[3,2-d]pyrimidine-2,4-dione
CID 68893959
6-[4-[4-[(3-chlorophenyl)methyl]piperazin-1-yl]sulfonylphenyl]-1,3-diethyl-5H-pyrrolo[3,2-d]pyrimidine-2,4-dione
CID 68970130
6-[4-(4-benzylpiperazin-1-yl)sulfonylphenyl]-7-chloro-1,3-dimethyl-5H-pyrrolo[3,2-d]pyrimidine-2,4-dione
CID 68895171
4-(1,3-dimethyl-2,4-dioxo-5H-pyrrolo[3,2-d]pyrimidin-6-yl)-N-[1-(thiophen-2-ylmethyl)piperidin-4-yl]benzenesulfonamide
CID 68894306
N-(1-benzylpiperidin-4-yl)-N-methyl-4-(3-methyl-2,4-dioxo-1-propyl-5H-pyrrolo[3,2-d]pyrimidin-6-yl)benzenesulfonamide
CID 68896947
4-(1,3-dimethyl-2,4-dioxo-5H-pyrrolo[3,2-d]pyrimidin-6-yl)-N-(2-pyridin-4-ylethyl)benzenesulfonamide
CID 68894583
N-[1-[(4-fluorophenyl)methyl]piperidin-4-yl]-4-(1-methyl-2,4-dioxo-3-propyl-5H-pyrrolo[3,2-d]pyrimidin-6-yl)benzenesulfonamide
CID 68893752

Frequently Asked Questions

What is the IUPAC name of 6-[4-[4-(furan-3-ylmethyl)piperazin-1-yl]sulfonylphenyl]-1,3-dimethyl-5H-pyrrolo[3,2-d]pyrimidine-2,4-dione?
The IUPAC name of 6-[4-[4-(furan-3-ylmethyl)piperazin-1-yl]sulfonylphenyl]-1,3-dimethyl-5H-pyrrolo[3,2-d]pyrimidine-2,4-dione (CID 68893198) is 6-[4-[4-(furan-3-ylmethyl)piperazin-1-yl]sulfonylphenyl]-1,3-dimethyl-5H-pyrrolo[3,2-d]pyrimidine-2,4-dione.
What is the SMILES notation for 6-[4-[4-(furan-3-ylmethyl)piperazin-1-yl]sulfonylphenyl]-1,3-dimethyl-5H-pyrrolo[3,2-d]pyrimidine-2,4-dione?
The canonical SMILES for 6-[4-[4-(furan-3-ylmethyl)piperazin-1-yl]sulfonylphenyl]-1,3-dimethyl-5H-pyrrolo[3,2-d]pyrimidine-2,4-dione is Cn1c(=O)c2[nH]c(-c3ccc(S(=O)(=O)N4CCN(Cc5ccoc5)CC4)cc3)cc2n(C)c1=O.
What is the InChIKey of 6-[4-[4-(furan-3-ylmethyl)piperazin-1-yl]sulfonylphenyl]-1,3-dimethyl-5H-pyrrolo[3,2-d]pyrimidine-2,4-dione?
The InChIKey is ITTRUGRBNNJATA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25N5O5S/c1-25-20-13-19(24-21(20)22(29)26(2)23(25)30)17-3-5-18(6-4-17)34(31,32)28-10-8-27(9-11-28)14-16-7-12-33-15-16/h3-7,12-13,15,24H,8-11,14H2,1-2H3.
What are the key properties of 6-[4-[4-(furan-3-ylmethyl)piperazin-1-yl]sulfonylphenyl]-1,3-dimethyl-5H-pyrrolo[3,2-d]pyrimidine-2,4-dione?
6-[4-[4-(furan-3-ylmethyl)piperazin-1-yl]sulfonylphenyl]-1,3-dimethyl-5H-pyrrolo[3,2-d]pyrimidine-2,4-dione has a molecular weight of 483.55 g/mol, XLogP of 1.33, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[4-[4-(furan-3-ylmethyl)piperazin-1-yl]sulfonylphenyl]-1,3-dimethyl-5H-pyrrolo[3,2-d]pyrimidine-2,4-dione is sourced from PubChem (CID 68893198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).