4-(2,4-dioxo-1,3-dipropyl-5H-pyrrolo[3,2-d]pyrimidin-6-yl)-N-(2-methyl-1-thiophen-2-ylpiperidin-4-yl)benzenesulfonamide

C28H35N5O4S2 — CID 68894721

IUPAC4-(2,4-dioxo-1,3-dipropyl-5H-pyrrolo[3,2-d]pyrimidin-6-yl)-N-(2-methyl-1-thiophen-2-ylpiperidin-4-yl)benzenesulfonamide
SMILESCCCn1c(=O)c2[nH]c(-c3ccc(S(=O)(=O)NC4CCN(c5cccs5)C(C)C4)cc3)cc2n(CCC)c1=O
InChIInChI=1S/C28H35N5O4S2/c1-4-13-32-24-18-23(29-26(24)27(34)33(14-5-2)28(32)35)20-8-10-22(11-9-20)39(36,37)30-21-12-15-31(19(3)17-21)25-7-6-16-38-25/h6-11,16,18-19,21,29-30H,4-5,12-15,17H2,1-3H3
InChIKeyQGNJQSUYFZOXTJ-UHFFFAOYSA-N
MW569.75 g/mol
LogP4.38
Rot. Bonds9

About 4-(2,4-dioxo-1,3-dipropyl-5H-pyrrolo[3,2-d]pyrimidin-6-yl)-N-(2-methyl-1-thiophen-2-ylpiperidin-4-yl)benzenesulfonamide

4-(2,4-dioxo-1,3-dipropyl-5H-pyrrolo[3,2-d]pyrimidin-6-yl)-N-(2-methyl-1-thiophen-2-ylpiperidin-4-yl)benzenesulfonamide (PubChem CID 68894721) has the molecular formula C28H35N5O4S2 and a molecular weight of 569.75 g/mol. Its IUPAC name is 4-(2,4-dioxo-1,3-dipropyl-5H-pyrrolo[3,2-d]pyrimidin-6-yl)-N-(2-methyl-1-thiophen-2-ylpiperidin-4-yl)benzenesulfonamide.

Molecular Properties

Compound Name4-(2,4-dioxo-1,3-dipropyl-5H-pyrrolo[3,2-d]pyrimidin-6-yl)-N-(2-methyl-1-thiophen-2-ylpiperidin-4-yl)benzenesulfonamide
PubChem CID68894721
Molecular FormulaC28H35N5O4S2
Molecular Weight569.75 g/mol
Exact Mass569.21
IUPAC Name4-(2,4-dioxo-1,3-dipropyl-5H-pyrrolo[3,2-d]pyrimidin-6-yl)-N-(2-methyl-1-thiophen-2-ylpiperidin-4-yl)benzenesulfonamide
SMILESCCCn1c(=O)c2[nH]c(-c3ccc(S(=O)(=O)NC4CCN(c5cccs5)C(C)C4)cc3)cc2n(CCC)c1=O
InChIInChI=1S/C28H35N5O4S2/c1-4-13-32-24-18-23(29-26(24)27(34)33(14-5-2)28(32)35)20-8-10-22(11-9-20)39(36,37)30-21-12-15-31(19(3)17-21)25-7-6-16-38-25/h6-11,16,18-19,21,29-30H,4-5,12-15,17H2,1-3H3
InChIKeyQGNJQSUYFZOXTJ-UHFFFAOYSA-N
XLogP4.38
TPSA109.20 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500569.75
LogP ≤ 54.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 4-(2,4-dioxo-1,3-dipropyl-5H-pyrrolo[3,2-d]pyrimidin-6-yl)-N-(2-methyl-1-thiophen-2-ylpiperidin-4-yl)benzenesulfonamide with MolForge

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Related Compounds

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
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
6-[4-(dimethylamino)phenyl]-1,3-dipropyl-5H-pyrrolo[3,2-d]pyrimidine-2,4-dione
CID 101232007
6-(4-acetylphenyl)-1,3-dipropyl-5H-pyrrolo[3,2-d]pyrimidine-2,4-dione
CID 101231999
6-[4-(4-benzylpiperazin-1-yl)sulfonylphenyl]-3-methyl-1-propyl-5H-pyrrolo[3,2-d]pyrimidine-2,4-dione
CID 68894632
4-(1-methyl-2,4-dioxo-3-propyl-5H-pyrrolo[3,2-d]pyrimidin-6-yl)-N-(2-pyridin-3-ylethyl)benzenesulfonamide
CID 68893763
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
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]-3-methyl-1-propyl-5H-pyrrolo[3,2-d]pyrimidine-2,4-dione
CID 68896833
4-(1,3-diethyl-2,4-dioxo-5H-pyrrolo[3,2-d]pyrimidin-6-yl)-N-(pyridin-2-ylmethyl)benzenesulfonamide
CID 68895701
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
6-bromo-N-[5-(2,4-dioxo-1,3-dipropyl-5H-pyrrolo[3,2-d]pyrimidin-6-yl)-2-pyridinyl]-N-(thiolan-2-ylmethyl)pyridine-3-carboxamide
CID 24815394

Frequently Asked Questions

What is the IUPAC name of 4-(2,4-dioxo-1,3-dipropyl-5H-pyrrolo[3,2-d]pyrimidin-6-yl)-N-(2-methyl-1-thiophen-2-ylpiperidin-4-yl)benzenesulfonamide?
The IUPAC name of 4-(2,4-dioxo-1,3-dipropyl-5H-pyrrolo[3,2-d]pyrimidin-6-yl)-N-(2-methyl-1-thiophen-2-ylpiperidin-4-yl)benzenesulfonamide (CID 68894721) is 4-(2,4-dioxo-1,3-dipropyl-5H-pyrrolo[3,2-d]pyrimidin-6-yl)-N-(2-methyl-1-thiophen-2-ylpiperidin-4-yl)benzenesulfonamide.
What is the SMILES notation for 4-(2,4-dioxo-1,3-dipropyl-5H-pyrrolo[3,2-d]pyrimidin-6-yl)-N-(2-methyl-1-thiophen-2-ylpiperidin-4-yl)benzenesulfonamide?
The canonical SMILES for 4-(2,4-dioxo-1,3-dipropyl-5H-pyrrolo[3,2-d]pyrimidin-6-yl)-N-(2-methyl-1-thiophen-2-ylpiperidin-4-yl)benzenesulfonamide is CCCn1c(=O)c2[nH]c(-c3ccc(S(=O)(=O)NC4CCN(c5cccs5)C(C)C4)cc3)cc2n(CCC)c1=O.
What is the InChIKey of 4-(2,4-dioxo-1,3-dipropyl-5H-pyrrolo[3,2-d]pyrimidin-6-yl)-N-(2-methyl-1-thiophen-2-ylpiperidin-4-yl)benzenesulfonamide?
The InChIKey is QGNJQSUYFZOXTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H35N5O4S2/c1-4-13-32-24-18-23(29-26(24)27(34)33(14-5-2)28(32)35)20-8-10-22(11-9-20)39(36,37)30-21-12-15-31(19(3)17-21)25-7-6-16-38-25/h6-11,16,18-19,21,29-30H,4-5,12-15,17H2,1-3H3.
What are the key properties of 4-(2,4-dioxo-1,3-dipropyl-5H-pyrrolo[3,2-d]pyrimidin-6-yl)-N-(2-methyl-1-thiophen-2-ylpiperidin-4-yl)benzenesulfonamide?
4-(2,4-dioxo-1,3-dipropyl-5H-pyrrolo[3,2-d]pyrimidin-6-yl)-N-(2-methyl-1-thiophen-2-ylpiperidin-4-yl)benzenesulfonamide has a molecular weight of 569.75 g/mol, XLogP of 4.38, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,4-dioxo-1,3-dipropyl-5H-pyrrolo[3,2-d]pyrimidin-6-yl)-N-(2-methyl-1-thiophen-2-ylpiperidin-4-yl)benzenesulfonamide is sourced from PubChem (CID 68894721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).